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-ce0d9308/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-ce0d9308/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-ce0d9308/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-ce0d9308/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-ce0d9308/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-ce0d9308/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-ce0d9308/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-ce0d9308/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-ce0d9308/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-ce0d9308/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-ce0d9308/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-ce0d9308/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-ce0d9308/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-ce0d9308/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-ce0d9308/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-ce0d9308/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-ce0d9308/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-ce0d9308/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-ce0d9308/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-ce0d9308/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383846 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.001 local terms energy: -108.154188 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894196 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.598 local terms energy: -94.490065 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.547505 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.268 local terms energy: -94.293935 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440922 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.109 local terms energy: -87.499204 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183537 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.241 local terms energy: -80.695003 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -142.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.496250 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.538 local terms energy: -89.129212 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -132.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107625 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.663 local terms energy: -89.119827 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -124.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690458 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.876705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716342 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -83.190 Base-Backbone interact. energy: -1.311 local terms energy: -104.863100 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -190.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434635 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.886 local terms energy: -98.872123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -204.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057868 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.943 local terms energy: -84.487104 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -258.149505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.149505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.149505 (E_RNA) where: Base-Base interactions energy: -164.003 where: short stacking energy: -81.193 Base-Backbone interact. energy: -1.135 local terms energy: -93.011820 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -13.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -136.909304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.909304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.909304 (E_RNA) where: Base-Base interactions energy: -52.411 where: short stacking energy: -52.611 Base-Backbone interact. energy: -0.162 local terms energy: -84.336053 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -198.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.277799 (E_RNA) where: Base-Base interactions energy: -119.097 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.360 local terms energy: -78.821502 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -124.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373770 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.507 local terms energy: -78.531164 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -131.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205434 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.793 local terms energy: -88.137609 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -104.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840163 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.259 local terms energy: -60.321247 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004677 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -28.634 Base-Backbone interact. energy: -1.393 local terms energy: -60.672292 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -245.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.433040 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -62.202 Base-Backbone interact. energy: -1.141 local terms energy: -113.147745 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -181.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800422 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.088 local terms energy: -90.835210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -294.080536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.080536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.080536 (E_RNA) where: Base-Base interactions energy: -197.122 where: short stacking energy: -89.630 Base-Backbone interact. energy: -0.142 local terms energy: -96.816575 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -22.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -213.033247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.033247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.033247 (E_RNA) where: Base-Base interactions energy: -126.709 where: short stacking energy: -60.279 Base-Backbone interact. energy: 0.395 local terms energy: -86.719400 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -11.497 tors. eta vs tors. theta energy: -10.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -222.252120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.252120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.252120 (E_RNA) where: Base-Base interactions energy: -136.423 where: short stacking energy: -70.584 Base-Backbone interact. energy: -0.021 local terms energy: -85.807284 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -12.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -161.094121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.094121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.094121 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -54.203 Base-Backbone interact. energy: -0.398 local terms energy: -81.430023 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -17.793 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -8.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -129.364928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.364928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.364928 (E_RNA) where: Base-Base interactions energy: -49.996 where: short stacking energy: -35.534 Base-Backbone interact. energy: 0.567 local terms energy: -79.935665 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -126.858366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.858366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.858366 (E_RNA) where: Base-Base interactions energy: -53.451 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.128 local terms energy: -73.279431 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -11.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -117.499748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.499748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.499748 (E_RNA) where: Base-Base interactions energy: -46.445 where: short stacking energy: -23.573 Base-Backbone interact. energy: -0.238 local terms energy: -70.816005 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: 1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -116.444832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.444832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.444832 (E_RNA) where: Base-Base interactions energy: -54.558 where: short stacking energy: -34.908 Base-Backbone interact. energy: 0.415 local terms energy: -62.300982 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -294.745753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.745753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.745753 (E_RNA) where: Base-Base interactions energy: -184.326 where: short stacking energy: -91.279 Base-Backbone interact. energy: 0.226 local terms energy: -110.645796 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001397 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.272 local terms energy: -95.227450 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -250.617146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.617146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.617146 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -73.739 Base-Backbone interact. energy: -0.423 local terms energy: -92.451000 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -15.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -214.569860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.569860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.569860 (E_RNA) where: Base-Base interactions energy: -133.356 where: short stacking energy: -72.754 Base-Backbone interact. energy: -0.437 local terms energy: -80.777551 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -13.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -159.987948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.987948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.987948 (E_RNA) where: Base-Base interactions energy: -69.860 where: short stacking energy: -51.650 Base-Backbone interact. energy: -0.093 local terms energy: -90.035346 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -12.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -139.580778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.580778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.580778 (E_RNA) where: Base-Base interactions energy: -59.901 where: short stacking energy: -45.894 Base-Backbone interact. energy: -0.343 local terms energy: -79.337524 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -23.431 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -8.067 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.528649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.528649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.528649 (E_RNA) where: Base-Base interactions energy: -47.098 where: short stacking energy: -38.334 Base-Backbone interact. energy: -1.115 local terms energy: -77.315386 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -110.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204945 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.237 local terms energy: -73.066873 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -98.846420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.846420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.846420 (E_RNA) where: Base-Base interactions energy: -37.149 where: short stacking energy: -36.793 Base-Backbone interact. energy: -0.190 local terms energy: -61.507599 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: 1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -343.131017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.131017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.131017 (E_RNA) where: Base-Base interactions energy: -224.271 where: short stacking energy: -97.991 Base-Backbone interact. energy: -0.775 local terms energy: -118.085428 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219426 (E_RNA) where: Base-Base interactions energy: -140.621 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.224 local terms energy: -106.374935 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -272.213907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.213907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.213907 (E_RNA) where: Base-Base interactions energy: -166.381 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.422 local terms energy: -105.411026 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -18.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -208.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455886 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.913 local terms energy: -83.548977 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -233.390697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.390697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.390697 (E_RNA) where: Base-Base interactions energy: -141.281 where: short stacking energy: -67.283 Base-Backbone interact. energy: -0.252 local terms energy: -91.856731 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -16.871 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -138.452963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.452963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.452963 (E_RNA) where: Base-Base interactions energy: -56.625 where: short stacking energy: -53.478 Base-Backbone interact. energy: -0.066 local terms energy: -81.762428 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -18.472 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -11.367 tors. eta vs tors. theta energy: -8.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -153.155658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.155658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.155658 (E_RNA) where: Base-Base interactions energy: -81.135 where: short stacking energy: -53.220 Base-Backbone interact. energy: -0.495 local terms energy: -71.525238 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -130.039145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.039145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.039145 (E_RNA) where: Base-Base interactions energy: -64.355 where: short stacking energy: -50.593 Base-Backbone interact. energy: -0.304 local terms energy: -65.380761 where: bonds (distance) C4'-P energy: -15.771 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -13.426 flat angles P-C4'-P energy: -5.750 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -136.704446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.704446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.704446 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -58.174 Base-Backbone interact. energy: -0.254 local terms energy: -64.200499 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -8.067 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -2.402 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -122.588590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.588590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.588590 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -23.409 Base-Backbone interact. energy: -0.329 local terms energy: -72.023536 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -343.173358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.173358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.173358 (E_RNA) where: Base-Base interactions energy: -222.369 where: short stacking energy: -94.454 Base-Backbone interact. energy: -0.365 local terms energy: -120.439699 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -323.769753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.769753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.769753 (E_RNA) where: Base-Base interactions energy: -214.475 where: short stacking energy: -103.788 Base-Backbone interact. energy: -0.243 local terms energy: -109.051404 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -211.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926031 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.090 local terms energy: -101.895397 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -264.414890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.414890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.414890 (E_RNA) where: Base-Base interactions energy: -167.340 where: short stacking energy: -71.933 Base-Backbone interact. energy: -0.247 local terms energy: -96.828175 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -17.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484183 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.424 local terms energy: -92.023676 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -160.987100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.987100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.987100 (E_RNA) where: Base-Base interactions energy: -73.682 where: short stacking energy: -36.566 Base-Backbone interact. energy: -1.700 local terms energy: -85.605406 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -162.792256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.792256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.792256 (E_RNA) where: Base-Base interactions energy: -100.062 where: short stacking energy: -42.279 Base-Backbone interact. energy: -0.226 local terms energy: -62.503912 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -7.210 tors. eta vs tors. theta energy: 3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -129.695076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.695076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.695076 (E_RNA) where: Base-Base interactions energy: -50.198 where: short stacking energy: -38.395 Base-Backbone interact. energy: -0.257 local terms energy: -79.239870 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -111.495275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.495275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.495275 (E_RNA) where: Base-Base interactions energy: -40.139 where: short stacking energy: -40.139 Base-Backbone interact. energy: -0.302 local terms energy: -71.053988 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: 3.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.493524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.493524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.493524 (E_RNA) where: Base-Base interactions energy: -46.127 where: short stacking energy: -39.798 Base-Backbone interact. energy: 1.277 local terms energy: -65.643459 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.382 tors. eta vs tors. theta energy: 0.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -332.226046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.226046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.226046 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -89.652 Base-Backbone interact. energy: -0.064 local terms energy: -121.466240 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -27.070 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: 2, replica: 7 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -336.237094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.237094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.237094 (E_RNA) where: Base-Base interactions energy: -227.838 where: short stacking energy: -100.531 Base-Backbone interact. energy: -0.305 local terms energy: -108.094403 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -25.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -286.841519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.841519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.841519 (E_RNA) where: Base-Base interactions energy: -189.485 where: short stacking energy: -84.881 Base-Backbone interact. energy: -0.468 local terms energy: -96.888313 where: bonds (distance) C4'-P energy: -16.400 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -18.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -164.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.716507 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -55.949 Base-Backbone interact. energy: -1.491 local terms energy: -81.365133 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -199.441040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.441040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.441040 (E_RNA) where: Base-Base interactions energy: -112.343 where: short stacking energy: -55.169 Base-Backbone interact. energy: 1.320 local terms energy: -88.417762 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -19.129 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -7.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -189.977004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.977004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.977004 (E_RNA) where: Base-Base interactions energy: -110.528 where: short stacking energy: -57.828 Base-Backbone interact. energy: -0.174 local terms energy: -79.275354 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -5.938 tors. eta vs tors. theta energy: -8.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -226.818806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.818806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.818806 (E_RNA) where: Base-Base interactions energy: -139.626 where: short stacking energy: -61.104 Base-Backbone interact. energy: -0.195 local terms energy: -86.997783 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -12.060 tors. eta vs tors. theta energy: -13.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -151.917545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.917545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.917545 (E_RNA) where: Base-Base interactions energy: -72.208 where: short stacking energy: -37.276 Base-Backbone interact. energy: -1.480 local terms energy: -78.229396 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -15.663 flat angles P-C4'-P energy: -11.121 tors. eta vs tors. theta energy: -3.072 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: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -125.285161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.285161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.285161 (E_RNA) where: Base-Base interactions energy: -57.107 where: short stacking energy: -31.216 Base-Backbone interact. energy: -1.573 local terms energy: -66.604400 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -15.921 flat angles P-C4'-P energy: -9.610 tors. eta vs tors. theta energy: -1.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -117.249473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.249473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.249473 (E_RNA) where: Base-Base interactions energy: -53.428 where: short stacking energy: -35.482 Base-Backbone interact. energy: 2.126 local terms energy: -65.947945 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -329.227438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.227438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.227438 (E_RNA) where: Base-Base interactions energy: -212.125 where: short stacking energy: -100.405 Base-Backbone interact. energy: -0.005 local terms energy: -117.096952 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -28.628 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: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -348.607340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.607340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.607340 (E_RNA) where: Base-Base interactions energy: -244.565 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.043 local terms energy: -103.999041 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -16.278 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -311.614353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.614353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.614353 (E_RNA) where: Base-Base interactions energy: -209.927 where: short stacking energy: -93.527 Base-Backbone interact. energy: -0.155 local terms energy: -101.532783 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -22.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -229.547092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.547092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.547092 (E_RNA) where: Base-Base interactions energy: -130.875 where: short stacking energy: -87.719 Base-Backbone interact. energy: -0.070 local terms energy: -98.602760 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -21.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -194.045471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.045471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.045471 (E_RNA) where: Base-Base interactions energy: -108.938 where: short stacking energy: -60.725 Base-Backbone interact. energy: -0.146 local terms energy: -84.961192 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -211.505777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.505777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.505777 (E_RNA) where: Base-Base interactions energy: -123.103 where: short stacking energy: -70.838 Base-Backbone interact. energy: 0.334 local terms energy: -88.736701 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -17.076 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -12.616 tors. eta vs tors. theta energy: -17.154 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: 9 Temperature: 1.200000 Total energy: -189.766507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.766507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.766507 (E_RNA) where: Base-Base interactions energy: -111.013 where: short stacking energy: -65.943 Base-Backbone interact. energy: -0.161 local terms energy: -78.592123 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -163.259641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.259641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.259641 (E_RNA) where: Base-Base interactions energy: -76.565 where: short stacking energy: -36.445 Base-Backbone interact. energy: -0.799 local terms energy: -85.894988 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -21.686 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -4.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -113.189144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.189144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.189144 (E_RNA) where: Base-Base interactions energy: -39.608 where: short stacking energy: -37.743 Base-Backbone interact. energy: -1.220 local terms energy: -72.360845 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -1.552 tors. eta vs tors. theta energy: -6.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -367.157661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.157661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.157661 (E_RNA) where: Base-Base interactions energy: -241.701 where: short stacking energy: -116.911 Base-Backbone interact. energy: -0.319 local terms energy: -125.137924 where: bonds (distance) C4'-P energy: -26.788 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -32.760 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: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -344.703368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.703368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.703368 (E_RNA) where: Base-Base interactions energy: -221.263 where: short stacking energy: -98.056 Base-Backbone interact. energy: -0.013 local terms energy: -123.427034 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -34.230 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: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -306.507176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.507176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.507176 (E_RNA) where: Base-Base interactions energy: -195.903 where: short stacking energy: -94.426 Base-Backbone interact. energy: 1.161 local terms energy: -111.764703 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -12.913 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -233.899701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.899701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.899701 (E_RNA) where: Base-Base interactions energy: -132.801 where: short stacking energy: -86.418 Base-Backbone interact. energy: -0.404 local terms energy: -100.694367 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -24.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -234.621959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.621959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.621959 (E_RNA) where: Base-Base interactions energy: -134.696 where: short stacking energy: -71.811 Base-Backbone interact. energy: -0.840 local terms energy: -99.086023 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -15.384 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -163.918871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.918871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.918871 (E_RNA) where: Base-Base interactions energy: -91.433 where: short stacking energy: -50.773 Base-Backbone interact. energy: -0.521 local terms energy: -71.964502 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -9.173 tors. eta vs tors. theta energy: -0.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -177.157267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.157267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.157267 (E_RNA) where: Base-Base interactions energy: -107.993 where: short stacking energy: -62.124 Base-Backbone interact. energy: -0.188 local terms energy: -68.976885 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -161.867153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.867153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.867153 (E_RNA) where: Base-Base interactions energy: -78.652 where: short stacking energy: -44.390 Base-Backbone interact. energy: -1.446 local terms energy: -81.768861 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -9.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -107.112425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.112425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.112425 (E_RNA) where: Base-Base interactions energy: -37.884 where: short stacking energy: -35.453 Base-Backbone interact. energy: 0.209 local terms energy: -69.436847 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -2.818 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: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -380.797780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.797780 (E_RNA) where: Base-Base interactions energy: -257.455 where: short stacking energy: -115.921 Base-Backbone interact. energy: -0.006 local terms energy: -123.337373 where: bonds (distance) C4'-P energy: -21.309 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -21.937 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: 2, replica: 2 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -331.684722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.684722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.684722 (E_RNA) where: Base-Base interactions energy: -227.100 where: short stacking energy: -102.148 Base-Backbone interact. energy: 0.623 local terms energy: -105.208326 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -23.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -334.253596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.253596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.253596 (E_RNA) where: Base-Base interactions energy: -228.765 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.043 local terms energy: -105.445497 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -22.724 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -27.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -258.788969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.788969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.788969 (E_RNA) where: Base-Base interactions energy: -150.359 where: short stacking energy: -80.977 Base-Backbone interact. energy: -0.174 local terms energy: -108.256770 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -21.949 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: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -251.459897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.459897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.459897 (E_RNA) where: Base-Base interactions energy: -153.589 where: short stacking energy: -79.179 Base-Backbone interact. energy: -0.061 local terms energy: -97.809963 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -24.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -180.104482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.104482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.104482 (E_RNA) where: Base-Base interactions energy: -96.216 where: short stacking energy: -54.536 Base-Backbone interact. energy: 0.265 local terms energy: -84.154006 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -19.453 flat angles P-C4'-P energy: -11.778 tors. eta vs tors. theta energy: -7.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -144.211102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.211102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.211102 (E_RNA) where: Base-Base interactions energy: -75.855 where: short stacking energy: -52.384 Base-Backbone interact. energy: -0.892 local terms energy: -67.464732 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -14.420 flat angles C4'-P-C4' energy: -18.853 flat angles P-C4'-P energy: -7.943 tors. eta vs tors. theta energy: -2.619 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: 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: 3 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -122.327373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.327373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.327373 (E_RNA) where: Base-Base interactions energy: -41.273 where: short stacking energy: -40.420 Base-Backbone interact. energy: -0.944 local terms energy: -80.110035 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -14.630 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -7.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -106.920642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.920642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.920642 (E_RNA) where: Base-Base interactions energy: -29.388 where: short stacking energy: -29.488 Base-Backbone interact. energy: -0.588 local terms energy: -76.944214 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -17.319 flat angles P-C4'-P energy: -15.518 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: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -378.480861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.480861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.480861 (E_RNA) where: Base-Base interactions energy: -253.316 where: short stacking energy: -114.860 Base-Backbone interact. energy: -0.415 local terms energy: -124.749866 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -32.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -313.959812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.959812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.959812 (E_RNA) where: Base-Base interactions energy: -196.285 where: short stacking energy: -109.834 Base-Backbone interact. energy: -0.667 local terms energy: -117.008276 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -23.507 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -33.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -332.635324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.635324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.635324 (E_RNA) where: Base-Base interactions energy: -218.531 where: short stacking energy: -96.344 Base-Backbone interact. energy: -0.012 local terms energy: -114.092905 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -30.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -267.161255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.161255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.161255 (E_RNA) where: Base-Base interactions energy: -167.590 where: short stacking energy: -83.941 Base-Backbone interact. energy: -0.141 local terms energy: -99.430247 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -19.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -241.809047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.809047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.809047 (E_RNA) where: Base-Base interactions energy: -149.084 where: short stacking energy: -71.318 Base-Backbone interact. energy: -0.344 local terms energy: -92.380509 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -16.540 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -19.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -214.215621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.215621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.215621 (E_RNA) where: Base-Base interactions energy: -118.581 where: short stacking energy: -66.014 Base-Backbone interact. energy: -0.199 local terms energy: -95.435825 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -21.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -167.530915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.530915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.530915 (E_RNA) where: Base-Base interactions energy: -96.985 where: short stacking energy: -47.429 Base-Backbone interact. energy: -0.098 local terms energy: -70.447941 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -4.452 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: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -122.333753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.333753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.333753 (E_RNA) where: Base-Base interactions energy: -50.300 where: short stacking energy: -30.497 Base-Backbone interact. energy: -0.114 local terms energy: -71.918963 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -18.958 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -2.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -111.678804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.678804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.678804 (E_RNA) where: Base-Base interactions energy: -57.200 where: short stacking energy: -32.470 Base-Backbone interact. energy: 0.305 local terms energy: -54.784052 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -16.040 flat angles P-C4'-P energy: -2.766 tors. eta vs tors. theta energy: 4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -385.716542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.716542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.716542 (E_RNA) where: Base-Base interactions energy: -269.572 where: short stacking energy: -120.993 Base-Backbone interact. energy: -0.117 local terms energy: -116.027765 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -341.580948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.580948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.580948 (E_RNA) where: Base-Base interactions energy: -228.757 where: short stacking energy: -91.701 Base-Backbone interact. energy: -0.442 local terms energy: -112.382070 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -25.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -312.800139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.800139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.800139 (E_RNA) where: Base-Base interactions energy: -193.991 where: short stacking energy: -101.722 Base-Backbone interact. energy: -0.000 local terms energy: -118.808723 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -31.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -264.996869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.996869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.996869 (E_RNA) where: Base-Base interactions energy: -158.365 where: short stacking energy: -76.412 Base-Backbone interact. energy: -0.111 local terms energy: -106.521383 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -27.411 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: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -233.478568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.478568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.478568 (E_RNA) where: Base-Base interactions energy: -134.633 where: short stacking energy: -76.468 Base-Backbone interact. energy: -0.549 local terms energy: -98.297054 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -25.126 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: 4 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -215.802299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.802299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.802299 (E_RNA) where: Base-Base interactions energy: -137.711 where: short stacking energy: -69.769 Base-Backbone interact. energy: -0.517 local terms energy: -77.574582 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -8.276 tors. eta vs tors. theta energy: -15.708 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: 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: -186.901610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.901610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.901610 (E_RNA) where: Base-Base interactions energy: -82.808 where: short stacking energy: -47.625 Base-Backbone interact. energy: -0.882 local terms energy: -103.212131 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -114.337204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.337204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.337204 (E_RNA) where: Base-Base interactions energy: -29.292 where: short stacking energy: -29.292 Base-Backbone interact. energy: -0.156 local terms energy: -84.889589 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -107.301200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.301200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.301200 (E_RNA) where: Base-Base interactions energy: -31.966 where: short stacking energy: -31.966 Base-Backbone interact. energy: -0.378 local terms energy: -74.957342 where: bonds (distance) C4'-P energy: -13.598 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -12.795 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -395.100722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.100722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.100722 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -120.863 Base-Backbone interact. energy: -0.024 local terms energy: -127.832063 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -354.620895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.620895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.620895 (E_RNA) where: Base-Base interactions energy: -237.921 where: short stacking energy: -104.064 Base-Backbone interact. energy: -0.632 local terms energy: -116.068027 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -15.880 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: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -316.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.605470 (E_RNA) where: Base-Base interactions energy: -202.026 where: short stacking energy: -90.034 Base-Backbone interact. energy: -0.033 local terms energy: -114.546334 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -23.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -285.596997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.596997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.596997 (E_RNA) where: Base-Base interactions energy: -181.713 where: short stacking energy: -88.246 Base-Backbone interact. energy: -0.618 local terms energy: -103.266206 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.763 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -9.027 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: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -227.405382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.405382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.405382 (E_RNA) where: Base-Base interactions energy: -141.067 where: short stacking energy: -59.702 Base-Backbone interact. energy: -0.369 local terms energy: -85.969434 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -12.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -216.829706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.829706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.829706 (E_RNA) where: Base-Base interactions energy: -123.568 where: short stacking energy: -60.359 Base-Backbone interact. energy: -0.942 local terms energy: -92.319213 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -8.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -136.180326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.180326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.180326 (E_RNA) where: Base-Base interactions energy: -67.032 where: short stacking energy: -50.770 Base-Backbone interact. energy: -0.329 local terms energy: -68.819852 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: -8.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -116.735988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.735988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.735988 (E_RNA) where: Base-Base interactions energy: -57.347 where: short stacking energy: -31.291 Base-Backbone interact. energy: -0.286 local terms energy: -59.102295 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -12.562 flat angles P-C4'-P energy: -4.775 tors. eta vs tors. theta energy: -1.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -150.069718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.069718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.069718 (E_RNA) where: Base-Base interactions energy: -68.035 where: short stacking energy: -35.294 Base-Backbone interact. energy: 0.077 local terms energy: -82.111583 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -105.113687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.113687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.113687 (E_RNA) where: Base-Base interactions energy: -40.311 where: short stacking energy: -34.209 Base-Backbone interact. energy: 1.989 local terms energy: -66.791292 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -7.230 tors. eta vs tors. theta energy: 0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -396.295563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.295563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.295563 (E_RNA) where: Base-Base interactions energy: -261.091 where: short stacking energy: -120.342 Base-Backbone interact. energy: -0.069 local terms energy: -135.135834 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -333.378722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.378722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.378722 (E_RNA) where: Base-Base interactions energy: -220.524 where: short stacking energy: -89.910 Base-Backbone interact. energy: -0.142 local terms energy: -112.713556 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -26.401 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: 15 Temperature: 1.000000 Total energy: -329.244646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.244646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.244646 (E_RNA) where: Base-Base interactions energy: -220.772 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.056 local terms energy: -108.416820 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -283.928650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.928650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.928650 (E_RNA) where: Base-Base interactions energy: -175.782 where: short stacking energy: -86.058 Base-Backbone interact. energy: 1.613 local terms energy: -109.759851 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -16.242 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: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -236.415657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.415657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.415657 (E_RNA) where: Base-Base interactions energy: -135.698 where: short stacking energy: -56.039 Base-Backbone interact. energy: 2.009 local terms energy: -102.727351 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -22.270 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -17.968 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: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -214.341212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.341212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.341212 (E_RNA) where: Base-Base interactions energy: -126.771 where: short stacking energy: -65.671 Base-Backbone interact. energy: -0.172 local terms energy: -87.397628 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -19.582 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -12.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -126.899374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.899374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.899374 (E_RNA) where: Base-Base interactions energy: -46.872 where: short stacking energy: -35.526 Base-Backbone interact. energy: 0.914 local terms energy: -80.940889 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -16.234 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -5.076 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: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -117.697857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.697857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.697857 (E_RNA) where: Base-Base interactions energy: -45.971 where: short stacking energy: -38.034 Base-Backbone interact. energy: 0.531 local terms energy: -72.257826 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -1.772 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: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -121.836721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.836721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.836721 (E_RNA) where: Base-Base interactions energy: -36.877 where: short stacking energy: -34.276 Base-Backbone interact. energy: 1.202 local terms energy: -86.161673 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -9.893 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: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -107.781113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.781113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.781113 (E_RNA) where: Base-Base interactions energy: -31.333 where: short stacking energy: -29.344 Base-Backbone interact. energy: -0.923 local terms energy: -75.525247 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -10.227 tors. eta vs tors. theta energy: -3.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -386.026134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.026134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.026134 (E_RNA) where: Base-Base interactions energy: -258.974 where: short stacking energy: -117.262 Base-Backbone interact. energy: 0.503 local terms energy: -127.555115 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -37.637 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: 5 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -325.385020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.385020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.385020 (E_RNA) where: Base-Base interactions energy: -218.232 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.453 local terms energy: -106.700505 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -24.786 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -347.600070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.600070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.600070 (E_RNA) where: Base-Base interactions energy: -238.720 where: short stacking energy: -103.049 Base-Backbone interact. energy: 0.912 local terms energy: -109.792432 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -30.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -248.601165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.601165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.601165 (E_RNA) where: Base-Base interactions energy: -144.049 where: short stacking energy: -88.242 Base-Backbone interact. energy: -0.160 local terms energy: -104.392213 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -22.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -224.931613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.931613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.931613 (E_RNA) where: Base-Base interactions energy: -126.202 where: short stacking energy: -81.041 Base-Backbone interact. energy: -0.127 local terms energy: -98.602925 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -20.975 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -203.740215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.740215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.740215 (E_RNA) where: Base-Base interactions energy: -111.502 where: short stacking energy: -45.960 Base-Backbone interact. energy: -0.650 local terms energy: -91.588813 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -14.076 tors. eta vs tors. theta energy: -9.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -117.504462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.504462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.504462 (E_RNA) where: Base-Base interactions energy: -44.461 where: short stacking energy: -43.053 Base-Backbone interact. energy: -0.080 local terms energy: -72.963654 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -7.657 tors. eta vs tors. theta energy: -9.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -160.102596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.102596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.102596 (E_RNA) where: Base-Base interactions energy: -90.333 where: short stacking energy: -47.689 Base-Backbone interact. energy: -0.185 local terms energy: -69.584583 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -13.363 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -117.166244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.166244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.166244 (E_RNA) where: Base-Base interactions energy: -68.613 where: short stacking energy: -32.249 Base-Backbone interact. energy: 2.701 local terms energy: -51.254102 where: bonds (distance) C4'-P energy: -18.651 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -1.097 tors. eta vs tors. theta energy: 5.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -126.308926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.308926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.308926 (E_RNA) where: Base-Base interactions energy: -57.769 where: short stacking energy: -48.402 Base-Backbone interact. energy: -0.167 local terms energy: -68.372952 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -391.833987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.833987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.833987 (E_RNA) where: Base-Base interactions energy: -263.910 where: short stacking energy: -119.296 Base-Backbone interact. energy: -0.646 local terms energy: -127.277638 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -347.011952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.011952 (E_RNA) where: Base-Base interactions energy: -229.195 where: short stacking energy: -103.167 Base-Backbone interact. energy: -0.389 local terms energy: -117.428410 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -30.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -318.428060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.428060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.428060 (E_RNA) where: Base-Base interactions energy: -210.503 where: short stacking energy: -97.224 Base-Backbone interact. energy: -0.174 local terms energy: -107.750755 where: bonds (distance) C4'-P energy: -18.887 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -30.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -227.313988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.313988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.313988 (E_RNA) where: Base-Base interactions energy: -129.866 where: short stacking energy: -69.094 Base-Backbone interact. energy: -0.201 local terms energy: -97.247897 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -15.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -255.220738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.220738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.220738 (E_RNA) where: Base-Base interactions energy: -142.643 where: short stacking energy: -88.044 Base-Backbone interact. energy: -0.036 local terms energy: -112.542316 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -26.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -182.943816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.943816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.943816 (E_RNA) where: Base-Base interactions energy: -97.823 where: short stacking energy: -49.553 Base-Backbone interact. energy: -0.833 local terms energy: -84.287608 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -6.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -123.951005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.951005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.951005 (E_RNA) where: Base-Base interactions energy: -43.288 where: short stacking energy: -36.010 Base-Backbone interact. energy: -0.598 local terms energy: -80.064758 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -5.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -128.248927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.248927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.248927 (E_RNA) where: Base-Base interactions energy: -68.838 where: short stacking energy: -40.541 Base-Backbone interact. energy: -0.314 local terms energy: -59.097262 where: bonds (distance) C4'-P energy: -12.771 bonds (distance) P-C4' energy: -14.384 flat angles C4'-P-C4' energy: -16.606 flat angles P-C4'-P energy: -8.330 tors. eta vs tors. theta energy: -7.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -179.752567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.752567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.752567 (E_RNA) where: Base-Base interactions energy: -101.573 where: short stacking energy: -55.778 Base-Backbone interact. energy: -0.031 local terms energy: -78.147960 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -14.236 flat angles P-C4'-P energy: -12.688 tors. eta vs tors. theta energy: -10.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -101.285469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.285469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.285469 (E_RNA) where: Base-Base interactions energy: -39.084 where: short stacking energy: -16.905 Base-Backbone interact. energy: 0.531 local terms energy: -62.732786 where: bonds (distance) C4'-P energy: -14.629 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: 6.192 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -401.598756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.598756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.598756 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -124.738 Base-Backbone interact. energy: -0.001 local terms energy: -129.663250 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -359.390469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.390469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.390469 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -107.991 Base-Backbone interact. energy: -0.280 local terms energy: -108.937649 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: -33.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -332.551153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.551153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.551153 (E_RNA) where: Base-Base interactions energy: -227.969 where: short stacking energy: -98.660 Base-Backbone interact. energy: -0.025 local terms energy: -104.557206 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -19.261 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -31.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -234.698160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.698160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.698160 (E_RNA) where: Base-Base interactions energy: -134.300 where: short stacking energy: -78.695 Base-Backbone interact. energy: -0.233 local terms energy: -100.165292 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -14.761 tors. eta vs tors. theta energy: -18.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -236.318443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.318443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.318443 (E_RNA) where: Base-Base interactions energy: -133.703 where: short stacking energy: -72.275 Base-Backbone interact. energy: 0.387 local terms energy: -103.001892 where: bonds (distance) C4'-P energy: -16.654 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -180.979471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.979471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.979471 (E_RNA) where: Base-Base interactions energy: -96.042 where: short stacking energy: -62.421 Base-Backbone interact. energy: -0.210 local terms energy: -84.727550 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -13.082 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -12.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -180.650193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.650193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.650193 (E_RNA) where: Base-Base interactions energy: -98.172 where: short stacking energy: -37.889 Base-Backbone interact. energy: -0.126 local terms energy: -82.352563 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -6.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -135.777776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.777776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.777776 (E_RNA) where: Base-Base interactions energy: -49.389 where: short stacking energy: -48.301 Base-Backbone interact. energy: -0.018 local terms energy: -86.370645 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -10.265 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: 18 Temperature: 1.300000 Total energy: -115.558401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.558401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.558401 (E_RNA) where: Base-Base interactions energy: -44.769 where: short stacking energy: -41.333 Base-Backbone interact. energy: 0.005 local terms energy: -70.794802 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -13.618 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -5.420 tors. eta vs tors. theta energy: -8.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -162.797394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.797394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.797394 (E_RNA) where: Base-Base interactions energy: -87.419 where: short stacking energy: -45.291 Base-Backbone interact. energy: -0.749 local terms energy: -74.629261 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -11.402 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -9.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -395.356555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.356555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.356555 (E_RNA) where: Base-Base interactions energy: -276.431 where: short stacking energy: -120.826 Base-Backbone interact. energy: -0.002 local terms energy: -118.923687 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -37.010 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: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -382.693851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.693851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.693851 (E_RNA) where: Base-Base interactions energy: -253.109 where: short stacking energy: -114.851 Base-Backbone interact. energy: -0.013 local terms energy: -129.571358 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -37.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -333.410889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.410889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.410889 (E_RNA) where: Base-Base interactions energy: -223.518 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.179 local terms energy: -109.713813 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -18.010 tors. eta vs tors. theta energy: -23.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -231.155841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.155841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.155841 (E_RNA) where: Base-Base interactions energy: -124.947 where: short stacking energy: -74.479 Base-Backbone interact. energy: -1.036 local terms energy: -105.172754 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -17.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -231.989581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.989581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.989581 (E_RNA) where: Base-Base interactions energy: -139.274 where: short stacking energy: -74.736 Base-Backbone interact. energy: -0.040 local terms energy: -92.675395 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -24.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -240.190459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.190459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.190459 (E_RNA) where: Base-Base interactions energy: -149.626 where: short stacking energy: -62.136 Base-Backbone interact. energy: 1.573 local terms energy: -92.137482 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -10.169 tors. eta vs tors. theta energy: -15.581 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: 4 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -177.734069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.734069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.734069 (E_RNA) where: Base-Base interactions energy: -90.922 where: short stacking energy: -49.941 Base-Backbone interact. energy: -0.153 local terms energy: -86.658130 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -141.931975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.931975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.931975 (E_RNA) where: Base-Base interactions energy: -69.003 where: short stacking energy: -43.762 Base-Backbone interact. energy: -0.520 local terms energy: -72.408315 where: bonds (distance) C4'-P energy: -18.843 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -4.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -106.460668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.460668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.460668 (E_RNA) where: Base-Base interactions energy: -35.101 where: short stacking energy: -33.074 Base-Backbone interact. energy: -0.313 local terms energy: -71.046244 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -17.948 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -106.542774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.542774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.542774 (E_RNA) where: Base-Base interactions energy: -27.280 where: short stacking energy: -23.730 Base-Backbone interact. energy: -0.206 local terms energy: -79.057624 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: 4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -386.468179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.468179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.468179 (E_RNA) where: Base-Base interactions energy: -262.503 where: short stacking energy: -112.755 Base-Backbone interact. energy: -0.606 local terms energy: -123.358538 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -22.640 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: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -382.041303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.041303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.041303 (E_RNA) where: Base-Base interactions energy: -253.889 where: short stacking energy: -111.477 Base-Backbone interact. energy: -1.192 local terms energy: -126.960305 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -27.851 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -33.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -327.424401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.424401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.424401 (E_RNA) where: Base-Base interactions energy: -217.585 where: short stacking energy: -100.976 Base-Backbone interact. energy: 0.715 local terms energy: -110.554309 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -242.222587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.222587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.222587 (E_RNA) where: Base-Base interactions energy: -135.593 where: short stacking energy: -83.886 Base-Backbone interact. energy: -0.056 local terms energy: -106.574306 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -20.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -286.734877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.734877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.734877 (E_RNA) where: Base-Base interactions energy: -174.373 where: short stacking energy: -87.781 Base-Backbone interact. energy: -0.230 local terms energy: -112.131890 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -217.368858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.368858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.368858 (E_RNA) where: Base-Base interactions energy: -124.597 where: short stacking energy: -72.543 Base-Backbone interact. energy: 1.071 local terms energy: -93.842994 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -19.273 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: 4 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -124.265484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.265484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.265484 (E_RNA) where: Base-Base interactions energy: -46.042 where: short stacking energy: -46.026 Base-Backbone interact. energy: -0.096 local terms energy: -78.127993 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -24.299 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -2.935 tors. eta vs tors. theta energy: -5.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -148.332607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.332607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.332607 (E_RNA) where: Base-Base interactions energy: -57.619 where: short stacking energy: -54.908 Base-Backbone interact. energy: -0.344 local terms energy: -90.369774 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -12.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -126.159282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.159282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.159282 (E_RNA) where: Base-Base interactions energy: -50.102 where: short stacking energy: -40.318 Base-Backbone interact. energy: -0.041 local terms energy: -76.016216 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -21.680 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -9.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -96.127985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.127985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.127985 (E_RNA) where: Base-Base interactions energy: -33.199 where: short stacking energy: -27.476 Base-Backbone interact. energy: -0.427 local terms energy: -62.501659 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -15.419 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: 6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -393.029147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.029147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.029147 (E_RNA) where: Base-Base interactions energy: -264.720 where: short stacking energy: -120.473 Base-Backbone interact. energy: -0.767 local terms energy: -127.542188 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -37.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -388.959647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.959647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.959647 (E_RNA) where: Base-Base interactions energy: -261.709 where: short stacking energy: -113.463 Base-Backbone interact. energy: -0.226 local terms energy: -127.025226 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -17.481 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: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -332.404580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.404580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.404580 (E_RNA) where: Base-Base interactions energy: -226.791 where: short stacking energy: -85.207 Base-Backbone interact. energy: -0.874 local terms energy: -104.739198 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -19.938 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -20.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -272.208126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.208126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.208126 (E_RNA) where: Base-Base interactions energy: -170.168 where: short stacking energy: -79.031 Base-Backbone interact. energy: -0.968 local terms energy: -101.071799 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -18.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -238.191226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.191226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.191226 (E_RNA) where: Base-Base interactions energy: -140.067 where: short stacking energy: -76.122 Base-Backbone interact. energy: -0.919 local terms energy: -97.205627 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -21.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -225.374651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.374651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.374651 (E_RNA) where: Base-Base interactions energy: -134.883 where: short stacking energy: -79.551 Base-Backbone interact. energy: -0.183 local terms energy: -90.308625 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -11.628 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: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -148.720227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.720227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.720227 (E_RNA) where: Base-Base interactions energy: -59.227 where: short stacking energy: -39.166 Base-Backbone interact. energy: 2.730 local terms energy: -92.222561 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -14.202 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -11.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -117.922045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.922045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.922045 (E_RNA) where: Base-Base interactions energy: -33.807 where: short stacking energy: -33.807 Base-Backbone interact. energy: 0.021 local terms energy: -84.135594 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -7.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -121.465140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.465140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.465140 (E_RNA) where: Base-Base interactions energy: -37.040 where: short stacking energy: -33.488 Base-Backbone interact. energy: -0.427 local terms energy: -83.997998 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -103.587260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.587260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.587260 (E_RNA) where: Base-Base interactions energy: -32.155 where: short stacking energy: -19.749 Base-Backbone interact. energy: -0.366 local terms energy: -71.065727 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -7.924 tors. eta vs tors. theta energy: 0.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -390.240548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.240548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.240548 (E_RNA) where: Base-Base interactions energy: -274.528 where: short stacking energy: -127.289 Base-Backbone interact. energy: -0.025 local terms energy: -115.688222 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -386.587200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.587200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.587200 (E_RNA) where: Base-Base interactions energy: -257.875 where: short stacking energy: -118.716 Base-Backbone interact. energy: -0.002 local terms energy: -128.710206 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -26.647 flat angles P-C4'-P energy: -17.236 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: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -343.365855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.365855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.365855 (E_RNA) where: Base-Base interactions energy: -236.256 where: short stacking energy: -92.680 Base-Backbone interact. energy: -0.725 local terms energy: -106.385332 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -32.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -258.569361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.569361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.569361 (E_RNA) where: Base-Base interactions energy: -162.388 where: short stacking energy: -87.797 Base-Backbone interact. energy: -0.193 local terms energy: -95.988393 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: -21.943 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: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -232.438830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.438830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.438830 (E_RNA) where: Base-Base interactions energy: -134.631 where: short stacking energy: -62.373 Base-Backbone interact. energy: -0.120 local terms energy: -97.687902 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -15.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -215.482432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.482432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.482432 (E_RNA) where: Base-Base interactions energy: -121.866 where: short stacking energy: -66.020 Base-Backbone interact. energy: -0.252 local terms energy: -93.364135 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -125.670590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.670590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.670590 (E_RNA) where: Base-Base interactions energy: -53.583 where: short stacking energy: -40.821 Base-Backbone interact. energy: 1.176 local terms energy: -73.263180 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -16.073 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -1.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -133.902169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.902169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.902169 (E_RNA) where: Base-Base interactions energy: -49.657 where: short stacking energy: -34.224 Base-Backbone interact. energy: -0.487 local terms energy: -83.758625 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -18.163 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: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -113.839015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.839015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.839015 (E_RNA) where: Base-Base interactions energy: -44.328 where: short stacking energy: -38.888 Base-Backbone interact. energy: -0.204 local terms energy: -69.306845 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -1.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -113.362976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.362976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.362976 (E_RNA) where: Base-Base interactions energy: -42.719 where: short stacking energy: -43.261 Base-Backbone interact. energy: -0.160 local terms energy: -70.484845 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -7.253 tors. eta vs tors. theta energy: -7.611 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: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -393.207584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.207584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.207584 (E_RNA) where: Base-Base interactions energy: -268.414 where: short stacking energy: -123.679 Base-Backbone interact. energy: -0.593 local terms energy: -124.200533 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -20.865 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: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -382.913812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.913812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.913812 (E_RNA) where: Base-Base interactions energy: -258.131 where: short stacking energy: -110.346 Base-Backbone interact. energy: -0.087 local terms energy: -124.695975 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -338.843185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.843185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.843185 (E_RNA) where: Base-Base interactions energy: -224.780 where: short stacking energy: -92.742 Base-Backbone interact. energy: -0.041 local terms energy: -114.022121 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -18.904 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: 4, replica: 3 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -255.503574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.503574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.503574 (E_RNA) where: Base-Base interactions energy: -165.913 where: short stacking energy: -77.134 Base-Backbone interact. energy: -0.631 local terms energy: -88.959444 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -9.120 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: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -207.838567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.838567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.838567 (E_RNA) where: Base-Base interactions energy: -112.201 where: short stacking energy: -64.427 Base-Backbone interact. energy: -0.089 local terms energy: -95.548475 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -19.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -209.772458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.772458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.772458 (E_RNA) where: Base-Base interactions energy: -123.279 where: short stacking energy: -63.312 Base-Backbone interact. energy: -0.209 local terms energy: -86.284303 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -17.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -155.764186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.764186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.764186 (E_RNA) where: Base-Base interactions energy: -78.612 where: short stacking energy: -53.636 Base-Backbone interact. energy: -1.109 local terms energy: -76.043016 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -12.595 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -126.181517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.181517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.181517 (E_RNA) where: Base-Base interactions energy: -52.276 where: short stacking energy: -50.231 Base-Backbone interact. energy: -0.314 local terms energy: -73.591343 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -8.816 tors. eta vs tors. theta energy: -5.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -136.633971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.633971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.633971 (E_RNA) where: Base-Base interactions energy: -55.201 where: short stacking energy: -50.226 Base-Backbone interact. energy: -0.107 local terms energy: -81.325830 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -8.991 tors. eta vs tors. theta energy: -12.861 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: 23 Temperature: 1.350000 Total energy: -116.506796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.506796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.506796 (E_RNA) where: Base-Base interactions energy: -53.470 where: short stacking energy: -32.672 Base-Backbone interact. energy: -0.445 local terms energy: -62.592416 where: bonds (distance) C4'-P energy: -12.903 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -15.273 flat angles P-C4'-P energy: -15.051 tors. eta vs tors. theta energy: 4.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -397.316694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.316694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.316694 (E_RNA) where: Base-Base interactions energy: -275.987 where: short stacking energy: -125.009 Base-Backbone interact. energy: -0.155 local terms energy: -121.174200 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -384.037160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.037160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.037160 (E_RNA) where: Base-Base interactions energy: -264.077 where: short stacking energy: -120.539 Base-Backbone interact. energy: -0.044 local terms energy: -119.916027 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -341.981114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.981114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.981114 (E_RNA) where: Base-Base interactions energy: -223.484 where: short stacking energy: -87.902 Base-Backbone interact. energy: -0.406 local terms energy: -118.090839 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -33.082 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: 24 Temperature: 1.050000 Total energy: -323.851603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.851603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.851603 (E_RNA) where: Base-Base interactions energy: -216.757 where: short stacking energy: -105.945 Base-Backbone interact. energy: -1.427 local terms energy: -105.666943 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -27.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -235.003595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.003595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.003595 (E_RNA) where: Base-Base interactions energy: -130.920 where: short stacking energy: -85.306 Base-Backbone interact. energy: -0.008 local terms energy: -104.076200 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -25.384 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: 6, replica: 9 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -204.681201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.681201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.681201 (E_RNA) where: Base-Base interactions energy: -121.643 where: short stacking energy: -63.059 Base-Backbone interact. energy: -1.080 local terms energy: -81.958141 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -9.193 tors. eta vs tors. theta energy: -9.897 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: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -121.068422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.068422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.068422 (E_RNA) where: Base-Base interactions energy: -54.741 where: short stacking energy: -42.566 Base-Backbone interact. energy: -0.778 local terms energy: -65.549497 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -15.015 flat angles P-C4'-P energy: -8.920 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: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -135.767670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.767670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.767670 (E_RNA) where: Base-Base interactions energy: -56.200 where: short stacking energy: -53.377 Base-Backbone interact. energy: -0.183 local terms energy: -79.383853 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -16.236 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -9.284 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: 24 Temperature: 1.300000 Total energy: -116.991576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.991576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.991576 (E_RNA) where: Base-Base interactions energy: -53.694 where: short stacking energy: -25.600 Base-Backbone interact. energy: -1.335 local terms energy: -61.962247 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -8.826 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: 7.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -120.012686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.012686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.012686 (E_RNA) where: Base-Base interactions energy: -51.452 where: short stacking energy: -33.873 Base-Backbone interact. energy: -0.501 local terms energy: -68.059704 where: bonds (distance) C4'-P energy: -14.154 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -15.253 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -394.200888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.200888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.200888 (E_RNA) where: Base-Base interactions energy: -261.368 where: short stacking energy: -120.048 Base-Backbone interact. energy: -0.911 local terms energy: -131.922416 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -18.882 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -388.054185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.054185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.054185 (E_RNA) where: Base-Base interactions energy: -259.946 where: short stacking energy: -116.318 Base-Backbone interact. energy: -0.025 local terms energy: -128.083320 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -15.986 tors. eta vs tors. theta energy: -36.582 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -326.656334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.656334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.656334 (E_RNA) where: Base-Base interactions energy: -222.779 where: short stacking energy: -82.546 Base-Backbone interact. energy: 3.393 local terms energy: -107.269967 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -14.829 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: 4, replica: 3 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -304.016850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.016850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.016850 (E_RNA) where: Base-Base interactions energy: -196.008 where: short stacking energy: -81.258 Base-Backbone interact. energy: -1.448 local terms energy: -106.560215 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -23.585 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: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -231.576711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.576711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.576711 (E_RNA) where: Base-Base interactions energy: -140.895 where: short stacking energy: -78.413 Base-Backbone interact. energy: -0.066 local terms energy: -90.615655 where: bonds (distance) C4'-P energy: -19.803 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -219.545762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.545762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.545762 (E_RNA) where: Base-Base interactions energy: -127.025 where: short stacking energy: -72.630 Base-Backbone interact. energy: -0.066 local terms energy: -92.454706 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -17.360 tors. eta vs tors. theta energy: -15.691 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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -138.667369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.667369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.667369 (E_RNA) where: Base-Base interactions energy: -65.349 where: short stacking energy: -36.217 Base-Backbone interact. energy: 1.386 local terms energy: -74.704675 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -7.354 tors. eta vs tors. theta energy: -5.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -118.183467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.183467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.183467 (E_RNA) where: Base-Base interactions energy: -44.353 where: short stacking energy: -41.836 Base-Backbone interact. energy: -0.336 local terms energy: -73.494986 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -14.366 flat angles P-C4'-P energy: -10.255 tors. eta vs tors. theta energy: -4.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -106.722622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.722622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.722622 (E_RNA) where: Base-Base interactions energy: -47.621 where: short stacking energy: -23.550 Base-Backbone interact. energy: -1.114 local terms energy: -57.987560 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -15.346 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: 1.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -108.015627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.015627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.015627 (E_RNA) where: Base-Base interactions energy: -45.907 where: short stacking energy: -19.830 Base-Backbone interact. energy: -0.711 local terms energy: -61.398016 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -5.342 tors. eta vs tors. theta energy: 2.721 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: 2 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -393.554377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.554377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.554377 (E_RNA) where: Base-Base interactions energy: -268.521 where: short stacking energy: -120.143 Base-Backbone interact. energy: -0.051 local terms energy: -124.982004 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -17.374 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: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -380.041913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.041913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.041913 (E_RNA) where: Base-Base interactions energy: -260.829 where: short stacking energy: -118.155 Base-Backbone interact. energy: -0.821 local terms energy: -118.391501 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -324.580968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.580968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.580968 (E_RNA) where: Base-Base interactions energy: -214.875 where: short stacking energy: -107.434 Base-Backbone interact. energy: 1.061 local terms energy: -110.766738 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -27.820 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: 5 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -308.348855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.348855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.348855 (E_RNA) where: Base-Base interactions energy: -206.991 where: short stacking energy: -90.978 Base-Backbone interact. energy: -0.412 local terms energy: -100.945128 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -20.316 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -25.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -261.530654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.530654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.530654 (E_RNA) where: Base-Base interactions energy: -163.545 where: short stacking energy: -77.369 Base-Backbone interact. energy: -0.439 local terms energy: -97.546244 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -15.842 flat angles C4'-P-C4' energy: -23.144 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -24.222 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: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -217.210644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.210644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.210644 (E_RNA) where: Base-Base interactions energy: -113.392 where: short stacking energy: -66.696 Base-Backbone interact. energy: -0.746 local terms energy: -103.072797 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -19.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -128.016257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.016257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.016257 (E_RNA) where: Base-Base interactions energy: -50.326 where: short stacking energy: -44.047 Base-Backbone interact. energy: -0.178 local terms energy: -77.512051 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -16.732 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -5.540 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: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -128.971896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.971896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.971896 (E_RNA) where: Base-Base interactions energy: -48.310 where: short stacking energy: -41.221 Base-Backbone interact. energy: -1.365 local terms energy: -79.296480 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -11.836 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: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -116.106824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.106824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.106824 (E_RNA) where: Base-Base interactions energy: -41.712 where: short stacking energy: -38.309 Base-Backbone interact. energy: 0.999 local terms energy: -75.394087 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -12.329 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: 10 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -111.113872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.113872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.113872 (E_RNA) where: Base-Base interactions energy: -35.991 where: short stacking energy: -36.830 Base-Backbone interact. energy: -0.282 local terms energy: -74.840687 where: bonds (distance) C4'-P energy: -20.701 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: 1.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -390.209208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.209208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.209208 (E_RNA) where: Base-Base interactions energy: -265.742 where: short stacking energy: -116.240 Base-Backbone interact. energy: -0.626 local terms energy: -123.841471 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -10.848 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: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -379.854767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.854767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.854767 (E_RNA) where: Base-Base interactions energy: -253.158 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.653 local terms energy: -126.044239 where: bonds (distance) C4'-P energy: -21.177 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -362.095109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.095109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.095109 (E_RNA) where: Base-Base interactions energy: -256.473 where: short stacking energy: -120.448 Base-Backbone interact. energy: -0.279 local terms energy: -105.343372 where: bonds (distance) C4'-P energy: -12.456 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -330.309687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.309687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.309687 (E_RNA) where: Base-Base interactions energy: -209.655 where: short stacking energy: -91.930 Base-Backbone interact. energy: 0.153 local terms energy: -120.807904 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -20.488 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -33.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -256.049702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.049702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.049702 (E_RNA) where: Base-Base interactions energy: -153.876 where: short stacking energy: -71.812 Base-Backbone interact. energy: -0.150 local terms energy: -102.023344 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -23.565 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: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -225.080803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.080803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.080803 (E_RNA) where: Base-Base interactions energy: -133.219 where: short stacking energy: -73.810 Base-Backbone interact. energy: -0.584 local terms energy: -91.277687 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -11.346 tors. eta vs tors. theta energy: -18.687 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: 6 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -126.811478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.811478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.811478 (E_RNA) where: Base-Base interactions energy: -57.358 where: short stacking energy: -43.158 Base-Backbone interact. energy: -0.413 local terms energy: -69.039895 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -120.756132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.756132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.756132 (E_RNA) where: Base-Base interactions energy: -57.534 where: short stacking energy: -51.645 Base-Backbone interact. energy: 1.718 local terms energy: -64.939951 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: 0.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -111.458592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.458592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.458592 (E_RNA) where: Base-Base interactions energy: -33.767 where: short stacking energy: -31.075 Base-Backbone interact. energy: -0.112 local terms energy: -77.579829 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -3.638 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: 10 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -120.666213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.666213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.666213 (E_RNA) where: Base-Base interactions energy: -44.949 where: short stacking energy: -30.590 Base-Backbone interact. energy: -0.334 local terms energy: -75.382981 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -401.136767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.136767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.136767 (E_RNA) where: Base-Base interactions energy: -269.931 where: short stacking energy: -125.672 Base-Backbone interact. energy: -0.852 local terms energy: -130.353992 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -20.209 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -20.111 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: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -390.418005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.418005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.418005 (E_RNA) where: Base-Base interactions energy: -264.746 where: short stacking energy: -121.142 Base-Backbone interact. energy: -1.474 local terms energy: -124.198014 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -38.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -323.957349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.957349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.957349 (E_RNA) where: Base-Base interactions energy: -208.463 where: short stacking energy: -94.192 Base-Backbone interact. energy: -0.016 local terms energy: -115.477521 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -25.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -378.409443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.409443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.409443 (E_RNA) where: Base-Base interactions energy: -251.354 where: short stacking energy: -110.453 Base-Backbone interact. energy: -0.198 local terms energy: -126.858095 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: -33.758 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: 1 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -253.477298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.477298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.477298 (E_RNA) where: Base-Base interactions energy: -157.134 where: short stacking energy: -77.371 Base-Backbone interact. energy: -0.730 local terms energy: -95.612783 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -20.990 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -17.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -210.525158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.525158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.525158 (E_RNA) where: Base-Base interactions energy: -115.852 where: short stacking energy: -65.765 Base-Backbone interact. energy: -0.158 local terms energy: -94.514262 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -19.001 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -10.658 tors. eta vs tors. theta energy: -17.466 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: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -129.615357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.615357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.615357 (E_RNA) where: Base-Base interactions energy: -47.589 where: short stacking energy: -45.273 Base-Backbone interact. energy: -0.795 local terms energy: -81.231563 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -7.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -120.955961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.955961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.955961 (E_RNA) where: Base-Base interactions energy: -54.434 where: short stacking energy: -33.099 Base-Backbone interact. energy: -0.653 local terms energy: -65.869006 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -115.515871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.515871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.515871 (E_RNA) where: Base-Base interactions energy: -44.536 where: short stacking energy: -27.902 Base-Backbone interact. energy: -0.672 local terms energy: -70.308372 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -8.456 tors. eta vs tors. theta energy: 1.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -109.188406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.188406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.188406 (E_RNA) where: Base-Base interactions energy: -43.173 where: short stacking energy: -29.049 Base-Backbone interact. energy: 0.611 local terms energy: -66.626750 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -9.113 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: 1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -390.519000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.519000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.519000 (E_RNA) where: Base-Base interactions energy: -264.948 where: short stacking energy: -120.001 Base-Backbone interact. energy: -0.441 local terms energy: -125.130009 where: bonds (distance) C4'-P energy: -22.899 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -384.486835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.486835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.486835 (E_RNA) where: Base-Base interactions energy: -261.107 where: short stacking energy: -117.543 Base-Backbone interact. energy: -0.188 local terms energy: -123.191627 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -32.582 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: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -347.587921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.587921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.587921 (E_RNA) where: Base-Base interactions energy: -235.576 where: short stacking energy: -89.413 Base-Backbone interact. energy: -0.100 local terms energy: -111.911323 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -12.648 tors. eta vs tors. theta energy: -32.036 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: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -362.394721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.394721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.394721 (E_RNA) where: Base-Base interactions energy: -249.190 where: short stacking energy: -106.689 Base-Backbone interact. energy: -0.285 local terms energy: -112.919597 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -29.904 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: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -258.246521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.246521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.246521 (E_RNA) where: Base-Base interactions energy: -162.958 where: short stacking energy: -81.344 Base-Backbone interact. energy: 0.186 local terms energy: -95.474770 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -19.662 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: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -227.025784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.025784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.025784 (E_RNA) where: Base-Base interactions energy: -130.061 where: short stacking energy: -81.896 Base-Backbone interact. energy: -0.219 local terms energy: -96.746457 where: bonds (distance) C4'-P energy: -24.652 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -15.639 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -20.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -133.638792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.638792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.638792 (E_RNA) where: Base-Base interactions energy: -52.684 where: short stacking energy: -44.941 Base-Backbone interact. energy: -0.555 local terms energy: -80.399564 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -112.671074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.671074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.671074 (E_RNA) where: Base-Base interactions energy: -30.263 where: short stacking energy: -30.773 Base-Backbone interact. energy: -0.208 local terms energy: -82.200018 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -10.371 tors. eta vs tors. theta energy: -3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -114.632379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.632379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.632379 (E_RNA) where: Base-Base interactions energy: -41.038 where: short stacking energy: -30.730 Base-Backbone interact. energy: -0.200 local terms energy: -73.393829 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: 2.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -117.111789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.111789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.111789 (E_RNA) where: Base-Base interactions energy: -39.303 where: short stacking energy: -30.658 Base-Backbone interact. energy: -0.420 local terms energy: -77.389444 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -386.787108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.787108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.787108 (E_RNA) where: Base-Base interactions energy: -268.624 where: short stacking energy: -124.247 Base-Backbone interact. energy: -0.285 local terms energy: -117.878927 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -11.972 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -379.056846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.056846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.056846 (E_RNA) where: Base-Base interactions energy: -258.733 where: short stacking energy: -116.011 Base-Backbone interact. energy: -0.033 local terms energy: -120.291355 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -36.507 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -352.493721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.493721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.493721 (E_RNA) where: Base-Base interactions energy: -239.780 where: short stacking energy: -97.624 Base-Backbone interact. energy: -0.057 local terms energy: -112.656380 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -15.324 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -32.433 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: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -351.873545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.873545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.873545 (E_RNA) where: Base-Base interactions energy: -241.043 where: short stacking energy: -102.649 Base-Backbone interact. energy: -0.003 local terms energy: -110.827667 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -29.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -251.069698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.069698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.069698 (E_RNA) where: Base-Base interactions energy: -144.327 where: short stacking energy: -68.563 Base-Backbone interact. energy: -0.143 local terms energy: -106.599753 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -21.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -233.701699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.701699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.701699 (E_RNA) where: Base-Base interactions energy: -140.382 where: short stacking energy: -68.579 Base-Backbone interact. energy: -0.090 local terms energy: -93.229616 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -14.836 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -20.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -123.287756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.287756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.287756 (E_RNA) where: Base-Base interactions energy: -48.180 where: short stacking energy: -42.869 Base-Backbone interact. energy: -0.521 local terms energy: -74.586304 where: bonds (distance) C4'-P energy: -16.904 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -114.475538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.475538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.475538 (E_RNA) where: Base-Base interactions energy: -42.936 where: short stacking energy: -41.079 Base-Backbone interact. energy: -1.515 local terms energy: -70.024587 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -11.735 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -112.274145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.274145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.274145 (E_RNA) where: Base-Base interactions energy: -40.777 where: short stacking energy: -35.278 Base-Backbone interact. energy: -0.464 local terms energy: -71.033427 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -0.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -107.599261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.599261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.599261 (E_RNA) where: Base-Base interactions energy: -47.769 where: short stacking energy: -43.134 Base-Backbone interact. energy: -0.389 local terms energy: -59.441417 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -14.965 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -6.569 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: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -389.927987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.927987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.927987 (E_RNA) where: Base-Base interactions energy: -270.238 where: short stacking energy: -125.663 Base-Backbone interact. energy: -0.293 local terms energy: -119.396824 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -390.260705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.260705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.260705 (E_RNA) where: Base-Base interactions energy: -260.611 where: short stacking energy: -119.766 Base-Backbone interact. energy: -2.202 local terms energy: -127.447639 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -37.647 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: 31 Temperature: 1.000000 Total energy: -339.424340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.424340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.424340 (E_RNA) where: Base-Base interactions energy: -228.834 where: short stacking energy: -106.480 Base-Backbone interact. energy: -0.039 local terms energy: -110.551699 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -18.280 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -351.414761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.414761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.414761 (E_RNA) where: Base-Base interactions energy: -245.002 where: short stacking energy: -101.825 Base-Backbone interact. energy: -0.233 local terms energy: -106.179718 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -18.366 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -28.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -240.821363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.821363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.821363 (E_RNA) where: Base-Base interactions energy: -138.649 where: short stacking energy: -69.864 Base-Backbone interact. energy: -0.935 local terms energy: -101.237407 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -13.630 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -233.926768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.926768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.926768 (E_RNA) where: Base-Base interactions energy: -144.428 where: short stacking energy: -77.208 Base-Backbone interact. energy: -0.728 local terms energy: -88.769869 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -129.867371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.867371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.867371 (E_RNA) where: Base-Base interactions energy: -59.854 where: short stacking energy: -37.240 Base-Backbone interact. energy: 0.119 local terms energy: -70.132429 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -10.908 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: 0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -138.408097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.408097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.408097 (E_RNA) where: Base-Base interactions energy: -58.975 where: short stacking energy: -48.958 Base-Backbone interact. energy: 0.271 local terms energy: -79.704480 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -8.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -110.258113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.258113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.258113 (E_RNA) where: Base-Base interactions energy: -40.355 where: short stacking energy: -32.146 Base-Backbone interact. energy: 0.195 local terms energy: -70.098019 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -3.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -131.956370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.956370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.956370 (E_RNA) where: Base-Base interactions energy: -54.160 where: short stacking energy: -36.511 Base-Backbone interact. energy: 0.688 local terms energy: -78.484635 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -14.853 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -395.562185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.562185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.562185 (E_RNA) where: Base-Base interactions energy: -273.596 where: short stacking energy: -129.657 Base-Backbone interact. energy: -0.486 local terms energy: -121.479485 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -38.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -391.303197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.303197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.303197 (E_RNA) where: Base-Base interactions energy: -275.176 where: short stacking energy: -125.071 Base-Backbone interact. energy: -0.827 local terms energy: -115.299882 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -372.269804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.269804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.269804 (E_RNA) where: Base-Base interactions energy: -244.825 where: short stacking energy: -104.674 Base-Backbone interact. energy: -0.743 local terms energy: -126.701116 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -334.286873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.286873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.286873 (E_RNA) where: Base-Base interactions energy: -227.539 where: short stacking energy: -95.653 Base-Backbone interact. energy: -0.504 local terms energy: -106.243344 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -28.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -207.555167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.555167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.555167 (E_RNA) where: Base-Base interactions energy: -121.863 where: short stacking energy: -63.409 Base-Backbone interact. energy: -0.489 local terms energy: -85.202322 where: bonds (distance) C4'-P energy: -15.053 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -14.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -217.093333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.093333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.093333 (E_RNA) where: Base-Base interactions energy: -119.457 where: short stacking energy: -67.652 Base-Backbone interact. energy: -0.757 local terms energy: -96.879772 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -21.753 flat angles P-C4'-P energy: -10.193 tors. eta vs tors. theta energy: -20.623 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: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -129.640443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.640443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.640443 (E_RNA) where: Base-Base interactions energy: -61.350 where: short stacking energy: -53.988 Base-Backbone interact. energy: -0.453 local terms energy: -67.837855 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -5.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -129.359646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.359646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.359646 (E_RNA) where: Base-Base interactions energy: -54.355 where: short stacking energy: -40.472 Base-Backbone interact. energy: -0.430 local terms energy: -74.574392 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -7.603 tors. eta vs tors. theta energy: -9.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -115.438350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.438350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.438350 (E_RNA) where: Base-Base interactions energy: -45.510 where: short stacking energy: -23.414 Base-Backbone interact. energy: 0.800 local terms energy: -70.729122 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: 6.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -114.524957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.524957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.524957 (E_RNA) where: Base-Base interactions energy: -42.887 where: short stacking energy: -35.102 Base-Backbone interact. energy: -1.508 local terms energy: -70.130048 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -4.663 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: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -393.087245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.087245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.087245 (E_RNA) where: Base-Base interactions energy: -276.253 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.658 local terms energy: -116.175992 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -33.467 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: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -380.210945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.210945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.210945 (E_RNA) where: Base-Base interactions energy: -262.073 where: short stacking energy: -124.985 Base-Backbone interact. energy: -0.323 local terms energy: -117.814992 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -15.103 tors. eta vs tors. theta energy: -31.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -375.573763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.573763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.573763 (E_RNA) where: Base-Base interactions energy: -257.343 where: short stacking energy: -115.663 Base-Backbone interact. energy: -0.619 local terms energy: -117.611181 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -33.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -346.695177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.695177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.695177 (E_RNA) where: Base-Base interactions energy: -229.040 where: short stacking energy: -96.720 Base-Backbone interact. energy: -0.618 local terms energy: -117.036674 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -16.639 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: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -250.100627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.100627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.100627 (E_RNA) where: Base-Base interactions energy: -148.092 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.011 local terms energy: -101.997461 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -193.219674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.219674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.219674 (E_RNA) where: Base-Base interactions energy: -116.666 where: short stacking energy: -53.525 Base-Backbone interact. energy: -2.157 local terms energy: -74.396406 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -13.960 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -130.652811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.652811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.652811 (E_RNA) where: Base-Base interactions energy: -60.354 where: short stacking energy: -44.516 Base-Backbone interact. energy: -0.402 local terms energy: -69.896847 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -10.901 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: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -127.695585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.695585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.695585 (E_RNA) where: Base-Base interactions energy: -53.125 where: short stacking energy: -38.776 Base-Backbone interact. energy: -0.244 local terms energy: -74.327463 where: bonds (distance) C4'-P energy: -11.205 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -15.103 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: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -126.405909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.405909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.405909 (E_RNA) where: Base-Base interactions energy: -47.530 where: short stacking energy: -46.928 Base-Backbone interact. energy: -0.192 local terms energy: -78.683776 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -118.209044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.209044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.209044 (E_RNA) where: Base-Base interactions energy: -48.878 where: short stacking energy: -48.801 Base-Backbone interact. energy: 0.478 local terms energy: -69.808953 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -6.622 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -386.875085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.875085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.875085 (E_RNA) where: Base-Base interactions energy: -257.617 where: short stacking energy: -111.272 Base-Backbone interact. energy: -0.002 local terms energy: -129.256107 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -15.417 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: 2 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -384.595070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.595070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.595070 (E_RNA) where: Base-Base interactions energy: -267.326 where: short stacking energy: -117.364 Base-Backbone interact. energy: -0.002 local terms energy: -117.267129 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -367.982068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.982068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.982068 (E_RNA) where: Base-Base interactions energy: -248.535 where: short stacking energy: -108.248 Base-Backbone interact. energy: 1.380 local terms energy: -120.827248 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -34.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -361.198078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.198078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.198078 (E_RNA) where: Base-Base interactions energy: -243.517 where: short stacking energy: -95.349 Base-Backbone interact. energy: -0.804 local terms energy: -116.876783 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -221.651199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.651199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.651199 (E_RNA) where: Base-Base interactions energy: -131.266 where: short stacking energy: -75.790 Base-Backbone interact. energy: -0.582 local terms energy: -89.802266 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -17.544 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: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -213.235708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.235708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.235708 (E_RNA) where: Base-Base interactions energy: -120.211 where: short stacking energy: -60.239 Base-Backbone interact. energy: 0.732 local terms energy: -93.757029 where: bonds (distance) C4'-P energy: -23.533 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -12.585 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: 34 Temperature: 1.200000 Total energy: -168.119913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.119913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.119913 (E_RNA) where: Base-Base interactions energy: -80.263 where: short stacking energy: -45.604 Base-Backbone interact. energy: -0.845 local terms energy: -87.012537 where: bonds (distance) C4'-P energy: -17.348 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -8.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -119.058033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.058033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.058033 (E_RNA) where: Base-Base interactions energy: -46.783 where: short stacking energy: -45.279 Base-Backbone interact. energy: -0.808 local terms energy: -71.467251 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -104.214192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.214192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.214192 (E_RNA) where: Base-Base interactions energy: -35.721 where: short stacking energy: -32.929 Base-Backbone interact. energy: 0.137 local terms energy: -68.630225 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -110.680522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.680522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.680522 (E_RNA) where: Base-Base interactions energy: -38.185 where: short stacking energy: -37.870 Base-Backbone interact. energy: -0.126 local terms energy: -72.370059 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -6.852 tors. eta vs tors. theta energy: -3.473 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: 35 Temperature: 0.900000 Total energy: -392.517754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.517754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.517754 (E_RNA) where: Base-Base interactions energy: -263.147 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.065 local terms energy: -129.306097 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -16.629 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: 2 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -382.986704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.986704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.986704 (E_RNA) where: Base-Base interactions energy: -269.598 where: short stacking energy: -120.750 Base-Backbone interact. energy: -0.059 local terms energy: -113.330369 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -16.476 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: 35 Temperature: 1.000000 Total energy: -375.300239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.300239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.300239 (E_RNA) where: Base-Base interactions energy: -261.737 where: short stacking energy: -121.442 Base-Backbone interact. energy: -0.055 local terms energy: -113.507485 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -14.844 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -18.805 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: 35 Temperature: 1.050000 Total energy: -335.322154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.322154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.322154 (E_RNA) where: Base-Base interactions energy: -220.841 where: short stacking energy: -77.232 Base-Backbone interact. energy: -0.419 local terms energy: -114.062744 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -220.023175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.023175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.023175 (E_RNA) where: Base-Base interactions energy: -125.022 where: short stacking energy: -71.821 Base-Backbone interact. energy: -0.072 local terms energy: -94.928379 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -210.836885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.836885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.836885 (E_RNA) where: Base-Base interactions energy: -118.173 where: short stacking energy: -79.009 Base-Backbone interact. energy: -0.022 local terms energy: -92.642075 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -24.139 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: 35 Temperature: 1.200000 Total energy: -182.182104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.182104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.182104 (E_RNA) where: Base-Base interactions energy: -104.253 where: short stacking energy: -54.138 Base-Backbone interact. energy: -0.299 local terms energy: -77.629560 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -14.229 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -9.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -113.839411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.839411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.839411 (E_RNA) where: Base-Base interactions energy: -40.178 where: short stacking energy: -39.436 Base-Backbone interact. energy: -0.346 local terms energy: -73.315759 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -3.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -121.138595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.138595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.138595 (E_RNA) where: Base-Base interactions energy: -48.019 where: short stacking energy: -38.873 Base-Backbone interact. energy: -0.111 local terms energy: -73.008910 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -9.678 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -8.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -101.215879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.215879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.215879 (E_RNA) where: Base-Base interactions energy: -32.393 where: short stacking energy: -26.298 Base-Backbone interact. energy: 0.233 local terms energy: -69.055985 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -4.267 tors. eta vs tors. theta energy: 1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -385.940971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.940971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.940971 (E_RNA) where: Base-Base interactions energy: -260.441 where: short stacking energy: -122.990 Base-Backbone interact. energy: -0.565 local terms energy: -124.935034 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -35.199 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -375.546443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.546443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.546443 (E_RNA) where: Base-Base interactions energy: -258.422 where: short stacking energy: -115.031 Base-Backbone interact. energy: 0.259 local terms energy: -117.382983 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -361.864980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.864980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.864980 (E_RNA) where: Base-Base interactions energy: -246.362 where: short stacking energy: -107.452 Base-Backbone interact. energy: -0.083 local terms energy: -115.419552 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -16.332 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: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -321.002141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.002141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.002141 (E_RNA) where: Base-Base interactions energy: -211.650 where: short stacking energy: -87.913 Base-Backbone interact. energy: -0.621 local terms energy: -108.731199 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -28.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -232.316569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.316569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.316569 (E_RNA) where: Base-Base interactions energy: -118.817 where: short stacking energy: -81.570 Base-Backbone interact. energy: -0.129 local terms energy: -113.370602 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -22.061 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -207.711209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.711209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.711209 (E_RNA) where: Base-Base interactions energy: -126.447 where: short stacking energy: -75.474 Base-Backbone interact. energy: -0.161 local terms energy: -81.103667 where: bonds (distance) C4'-P energy: -16.854 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -16.916 flat angles P-C4'-P energy: -11.750 tors. eta vs tors. theta energy: -13.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -156.633695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.633695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.633695 (E_RNA) where: Base-Base interactions energy: -68.197 where: short stacking energy: -55.146 Base-Backbone interact. energy: -0.072 local terms energy: -88.364851 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -14.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -128.703044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.703044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.703044 (E_RNA) where: Base-Base interactions energy: -71.532 where: short stacking energy: -25.541 Base-Backbone interact. energy: -0.543 local terms energy: -56.627561 where: bonds (distance) C4'-P energy: -8.258 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -11.387 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -0.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -112.498109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.498109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.498109 (E_RNA) where: Base-Base interactions energy: -31.918 where: short stacking energy: -31.918 Base-Backbone interact. energy: -0.252 local terms energy: -80.327836 where: bonds (distance) C4'-P energy: -18.879 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -4.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -101.682261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.682261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.682261 (E_RNA) where: Base-Base interactions energy: -43.353 where: short stacking energy: -30.014 Base-Backbone interact. energy: -0.349 local terms energy: -57.980055 where: bonds (distance) C4'-P energy: -13.493 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -8.329 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: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -393.902126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.902126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.902126 (E_RNA) where: Base-Base interactions energy: -270.931 where: short stacking energy: -126.906 Base-Backbone interact. energy: -0.043 local terms energy: -122.928179 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -36.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -386.406317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.406317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.406317 (E_RNA) where: Base-Base interactions energy: -262.630 where: short stacking energy: -123.392 Base-Backbone interact. energy: -0.001 local terms energy: -123.775022 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -36.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -365.491355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.491355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.491355 (E_RNA) where: Base-Base interactions energy: -253.293 where: short stacking energy: -107.653 Base-Backbone interact. energy: -0.323 local terms energy: -111.875529 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -32.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -338.217697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.217697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.217697 (E_RNA) where: Base-Base interactions energy: -229.973 where: short stacking energy: -93.221 Base-Backbone interact. energy: -0.041 local terms energy: -108.204502 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -30.300 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: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -232.174135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.174135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.174135 (E_RNA) where: Base-Base interactions energy: -151.933 where: short stacking energy: -81.325 Base-Backbone interact. energy: -0.045 local terms energy: -80.195521 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -16.941 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -6.425 tors. eta vs tors. theta energy: -15.480 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: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -201.086663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.086663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.086663 (E_RNA) where: Base-Base interactions energy: -111.954 where: short stacking energy: -66.634 Base-Backbone interact. energy: 0.184 local terms energy: -89.317082 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -15.412 tors. eta vs tors. theta energy: -15.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -144.719110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.719110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.719110 (E_RNA) where: Base-Base interactions energy: -58.686 where: short stacking energy: -38.685 Base-Backbone interact. energy: -0.406 local terms energy: -85.626932 where: bonds (distance) C4'-P energy: -24.950 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -4.601 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: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -122.184818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.184818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.184818 (E_RNA) where: Base-Base interactions energy: -41.685 where: short stacking energy: -40.448 Base-Backbone interact. energy: -0.106 local terms energy: -80.393724 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -17.148 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: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -114.140501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.140501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.140501 (E_RNA) where: Base-Base interactions energy: -55.501 where: short stacking energy: -22.847 Base-Backbone interact. energy: -0.460 local terms energy: -58.179903 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -12.742 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: 5.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -118.071158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.071158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.071158 (E_RNA) where: Base-Base interactions energy: -41.779 where: short stacking energy: -41.779 Base-Backbone interact. energy: -0.248 local terms energy: -76.044013 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -19.689 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -393.256504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.256504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.256504 (E_RNA) where: Base-Base interactions energy: -266.106 where: short stacking energy: -120.677 Base-Backbone interact. energy: -0.001 local terms energy: -127.148674 where: bonds (distance) C4'-P energy: -20.887 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -35.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -379.273113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.273113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.273113 (E_RNA) where: Base-Base interactions energy: -263.451 where: short stacking energy: -118.200 Base-Backbone interact. energy: -0.194 local terms energy: -115.628567 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -373.087444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.087444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.087444 (E_RNA) where: Base-Base interactions energy: -255.063 where: short stacking energy: -112.636 Base-Backbone interact. energy: -0.299 local terms energy: -117.725846 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -336.931016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.931016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.931016 (E_RNA) where: Base-Base interactions energy: -224.869 where: short stacking energy: -89.756 Base-Backbone interact. energy: -0.065 local terms energy: -111.997797 where: bonds (distance) C4'-P energy: -16.465 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -244.284888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.284888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.284888 (E_RNA) where: Base-Base interactions energy: -145.814 where: short stacking energy: -82.803 Base-Backbone interact. energy: 0.727 local terms energy: -99.197992 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -20.954 flat angles P-C4'-P energy: -12.898 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -195.248595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.248595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.248595 (E_RNA) where: Base-Base interactions energy: -108.099 where: short stacking energy: -62.827 Base-Backbone interact. energy: -1.447 local terms energy: -85.703359 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -18.309 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -126.323017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.323017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.323017 (E_RNA) where: Base-Base interactions energy: -40.957 where: short stacking energy: -40.957 Base-Backbone interact. energy: -0.047 local terms energy: -85.319764 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -10.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -117.365416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.365416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.365416 (E_RNA) where: Base-Base interactions energy: -29.923 where: short stacking energy: -29.923 Base-Backbone interact. energy: 2.979 local terms energy: -90.421748 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -5.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -113.326954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.326954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.326954 (E_RNA) where: Base-Base interactions energy: -50.263 where: short stacking energy: -37.994 Base-Backbone interact. energy: 1.504 local terms energy: -64.567740 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -15.669 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -7.798 tors. eta vs tors. theta energy: 4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -110.341951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.341951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.341951 (E_RNA) where: Base-Base interactions energy: -47.557 where: short stacking energy: -28.053 Base-Backbone interact. energy: -0.200 local terms energy: -62.584232 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -19.497 flat angles P-C4'-P energy: -1.030 tors. eta vs tors. theta energy: -0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -388.821073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.821073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.821073 (E_RNA) where: Base-Base interactions energy: -256.913 where: short stacking energy: -119.173 Base-Backbone interact. energy: -0.001 local terms energy: -131.906853 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -396.676019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.676019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.676019 (E_RNA) where: Base-Base interactions energy: -268.668 where: short stacking energy: -130.040 Base-Backbone interact. energy: -0.021 local terms energy: -127.987100 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -20.172 tors. eta vs tors. theta energy: -39.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -375.754058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.754058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.754058 (E_RNA) where: Base-Base interactions energy: -256.958 where: short stacking energy: -112.620 Base-Backbone interact. energy: -0.239 local terms energy: -118.556812 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -17.763 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: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -332.550118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.550118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.550118 (E_RNA) where: Base-Base interactions energy: -225.456 where: short stacking energy: -101.759 Base-Backbone interact. energy: -0.029 local terms energy: -107.065825 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -31.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -243.760531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.760531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.760531 (E_RNA) where: Base-Base interactions energy: -142.456 where: short stacking energy: -82.118 Base-Backbone interact. energy: -0.528 local terms energy: -100.776620 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -21.084 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: 9 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -200.329132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.329132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.329132 (E_RNA) where: Base-Base interactions energy: -119.489 where: short stacking energy: -55.319 Base-Backbone interact. energy: -1.461 local terms energy: -79.378171 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -8.524 tors. eta vs tors. theta energy: -9.149 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: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -129.679837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.679837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.679837 (E_RNA) where: Base-Base interactions energy: -52.995 where: short stacking energy: -52.995 Base-Backbone interact. energy: 0.495 local terms energy: -77.179951 where: bonds (distance) C4'-P energy: -10.710 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: -10.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -125.162491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.162491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.162491 (E_RNA) where: Base-Base interactions energy: -39.230 where: short stacking energy: -38.803 Base-Backbone interact. energy: -1.274 local terms energy: -84.658988 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -7.690 tors. eta vs tors. theta energy: -9.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -113.822021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.822021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.822021 (E_RNA) where: Base-Base interactions energy: -50.632 where: short stacking energy: -47.232 Base-Backbone interact. energy: 0.702 local terms energy: -63.892057 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -18.605 flat angles P-C4'-P energy: -9.442 tors. eta vs tors. theta energy: 1.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -122.273902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.273902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.273902 (E_RNA) where: Base-Base interactions energy: -48.318 where: short stacking energy: -39.177 Base-Backbone interact. energy: 0.119 local terms energy: -74.074797 where: bonds (distance) C4'-P energy: -15.302 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -5.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -390.179412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.179412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.179412 (E_RNA) where: Base-Base interactions energy: -260.404 where: short stacking energy: -120.638 Base-Backbone interact. energy: -0.007 local terms energy: -129.769078 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -388.283007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.283007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.283007 (E_RNA) where: Base-Base interactions energy: -267.599 where: short stacking energy: -120.060 Base-Backbone interact. energy: -1.523 local terms energy: -119.160696 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -20.960 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -15.098 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: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -376.955318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.955318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.955318 (E_RNA) where: Base-Base interactions energy: -256.228 where: short stacking energy: -122.043 Base-Backbone interact. energy: -0.672 local terms energy: -120.055609 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -324.129247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.129247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.129247 (E_RNA) where: Base-Base interactions energy: -219.272 where: short stacking energy: -99.553 Base-Backbone interact. energy: -0.071 local terms energy: -104.785412 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -8.381 tors. eta vs tors. theta energy: -29.174 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: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -235.079349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.079349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.079349 (E_RNA) where: Base-Base interactions energy: -140.427 where: short stacking energy: -70.893 Base-Backbone interact. energy: 2.129 local terms energy: -96.781301 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -14.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -199.985558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.985558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.985558 (E_RNA) where: Base-Base interactions energy: -113.958 where: short stacking energy: -54.736 Base-Backbone interact. energy: -2.440 local terms energy: -83.587011 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -7.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -124.198045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.198045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.198045 (E_RNA) where: Base-Base interactions energy: -53.736 where: short stacking energy: -36.860 Base-Backbone interact. energy: -1.979 local terms energy: -68.482857 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -117.649945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.649945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.649945 (E_RNA) where: Base-Base interactions energy: -48.426 where: short stacking energy: -28.146 Base-Backbone interact. energy: -1.154 local terms energy: -68.070671 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -10.092 tors. eta vs tors. theta energy: -0.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -123.771882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.771882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.771882 (E_RNA) where: Base-Base interactions energy: -50.560 where: short stacking energy: -50.560 Base-Backbone interact. energy: -0.624 local terms energy: -72.587431 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -17.033 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: 0.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -114.032183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.032183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.032183 (E_RNA) where: Base-Base interactions energy: -38.118 where: short stacking energy: -36.918 Base-Backbone interact. energy: -0.167 local terms energy: -75.746819 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: 2.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -392.267129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.267129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.267129 (E_RNA) where: Base-Base interactions energy: -272.000 where: short stacking energy: -119.112 Base-Backbone interact. energy: 0.313 local terms energy: -120.579452 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -16.731 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: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -384.405410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.405410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.405410 (E_RNA) where: Base-Base interactions energy: -252.423 where: short stacking energy: -108.278 Base-Backbone interact. energy: -0.452 local terms energy: -131.529786 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -371.705852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.705852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.705852 (E_RNA) where: Base-Base interactions energy: -250.497 where: short stacking energy: -110.135 Base-Backbone interact. energy: -0.421 local terms energy: -120.787631 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -36.465 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: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -327.936489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.936489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.936489 (E_RNA) where: Base-Base interactions energy: -212.095 where: short stacking energy: -98.975 Base-Backbone interact. energy: -0.003 local terms energy: -115.838306 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -31.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -224.337435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.337435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.337435 (E_RNA) where: Base-Base interactions energy: -128.237 where: short stacking energy: -77.123 Base-Backbone interact. energy: -0.048 local terms energy: -96.052786 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -17.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -188.217880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.217880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.217880 (E_RNA) where: Base-Base interactions energy: -106.576 where: short stacking energy: -60.266 Base-Backbone interact. energy: -1.197 local terms energy: -80.444590 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -16.445 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -9.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -130.115598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.115598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.115598 (E_RNA) where: Base-Base interactions energy: -54.036 where: short stacking energy: -53.593 Base-Backbone interact. energy: -0.478 local terms energy: -75.601213 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -111.605963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.605963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.605963 (E_RNA) where: Base-Base interactions energy: -39.231 where: short stacking energy: -31.292 Base-Backbone interact. energy: -0.166 local terms energy: -72.209015 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -0.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -108.400226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.400226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.400226 (E_RNA) where: Base-Base interactions energy: -42.724 where: short stacking energy: -41.733 Base-Backbone interact. energy: -0.235 local terms energy: -65.442038 where: bonds (distance) C4'-P energy: -17.120 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -9.210 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: 41 Temperature: 1.350000 Total energy: -105.320091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.320091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.320091 (E_RNA) where: Base-Base interactions energy: -39.491 where: short stacking energy: -31.913 Base-Backbone interact. energy: 0.050 local terms energy: -65.878646 where: bonds (distance) C4'-P energy: -15.959 bonds (distance) P-C4' energy: -18.252 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -2.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -394.282984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.282984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.282984 (E_RNA) where: Base-Base interactions energy: -272.066 where: short stacking energy: -122.184 Base-Backbone interact. energy: -0.009 local terms energy: -122.208142 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -37.292 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: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -382.173750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.173750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.173750 (E_RNA) where: Base-Base interactions energy: -256.914 where: short stacking energy: -110.306 Base-Backbone interact. energy: -0.428 local terms energy: -124.831797 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -19.412 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: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -379.102631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.102631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.102631 (E_RNA) where: Base-Base interactions energy: -256.363 where: short stacking energy: -116.005 Base-Backbone interact. energy: -0.710 local terms energy: -122.029490 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -20.401 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: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -324.347960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.347960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.347960 (E_RNA) where: Base-Base interactions energy: -208.806 where: short stacking energy: -94.344 Base-Backbone interact. energy: -1.178 local terms energy: -114.364296 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -214.380709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.380709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.380709 (E_RNA) where: Base-Base interactions energy: -127.332 where: short stacking energy: -75.358 Base-Backbone interact. energy: 0.341 local terms energy: -87.390062 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -10.845 tors. eta vs tors. theta energy: -18.010 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: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -216.946527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.946527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.946527 (E_RNA) where: Base-Base interactions energy: -137.637 where: short stacking energy: -82.032 Base-Backbone interact. energy: -0.887 local terms energy: -78.421882 where: bonds (distance) C4'-P energy: -7.837 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -20.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -124.596256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.596256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.596256 (E_RNA) where: Base-Base interactions energy: -38.749 where: short stacking energy: -38.374 Base-Backbone interact. energy: -0.384 local terms energy: -85.463258 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -19.763 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -8.356 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: 42 Temperature: 1.250000 Total energy: -125.241226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.241226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.241226 (E_RNA) where: Base-Base interactions energy: -35.456 where: short stacking energy: -33.297 Base-Backbone interact. energy: -0.217 local terms energy: -89.568000 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -7.718 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: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -108.035036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.035036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.035036 (E_RNA) where: Base-Base interactions energy: -44.742 where: short stacking energy: -32.217 Base-Backbone interact. energy: -0.807 local terms energy: -62.486532 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -12.638 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -8.889 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: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -120.092821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.092821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.092821 (E_RNA) where: Base-Base interactions energy: -41.034 where: short stacking energy: -31.885 Base-Backbone interact. energy: 0.698 local terms energy: -79.757068 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -19.101 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -14.611 tors. eta vs tors. theta energy: -6.515 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: 2 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -388.926953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.926953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.926953 (E_RNA) where: Base-Base interactions energy: -260.832 where: short stacking energy: -116.986 Base-Backbone interact. energy: -0.010 local terms energy: -128.084542 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -18.524 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: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -372.626562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.626562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.626562 (E_RNA) where: Base-Base interactions energy: -256.453 where: short stacking energy: -115.319 Base-Backbone interact. energy: -0.029 local terms energy: -116.144522 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -12.462 tors. eta vs tors. theta energy: -31.589 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: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -366.386426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.386426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.386426 (E_RNA) where: Base-Base interactions energy: -253.807 where: short stacking energy: -104.765 Base-Backbone interact. energy: 0.141 local terms energy: -112.720075 where: bonds (distance) C4'-P energy: -15.415 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -18.123 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: 4, replica: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -320.770352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.770352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.770352 (E_RNA) where: Base-Base interactions energy: -218.760 where: short stacking energy: -89.091 Base-Backbone interact. energy: -0.145 local terms energy: -101.865864 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -226.829866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.829866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.829866 (E_RNA) where: Base-Base interactions energy: -130.127 where: short stacking energy: -68.697 Base-Backbone interact. energy: 0.069 local terms energy: -96.771724 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -10.312 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -231.102069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.102069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.102069 (E_RNA) where: Base-Base interactions energy: -134.095 where: short stacking energy: -77.994 Base-Backbone interact. energy: -0.107 local terms energy: -96.900490 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -13.751 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: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -135.607515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.607515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.607515 (E_RNA) where: Base-Base interactions energy: -63.306 where: short stacking energy: -43.028 Base-Backbone interact. energy: 0.752 local terms energy: -73.053958 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -10.142 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: 8, replica: 10 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -128.387135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.387135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.387135 (E_RNA) where: Base-Base interactions energy: -56.945 where: short stacking energy: -53.996 Base-Backbone interact. energy: -0.533 local terms energy: -70.909691 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -7.865 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: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -113.934151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.934151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.934151 (E_RNA) where: Base-Base interactions energy: -51.997 where: short stacking energy: -39.814 Base-Backbone interact. energy: 0.240 local terms energy: -62.177195 where: bonds (distance) C4'-P energy: -12.391 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -14.245 flat angles P-C4'-P energy: -10.109 tors. eta vs tors. theta energy: -4.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -110.106736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.106736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.106736 (E_RNA) where: Base-Base interactions energy: -46.594 where: short stacking energy: -45.337 Base-Backbone interact. energy: 0.901 local terms energy: -64.413657 where: bonds (distance) C4'-P energy: -13.102 bonds (distance) P-C4' energy: -12.747 flat angles C4'-P-C4' energy: -21.836 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -5.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -395.524440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.524440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.524440 (E_RNA) where: Base-Base interactions energy: -275.428 where: short stacking energy: -127.858 Base-Backbone interact. energy: -0.216 local terms energy: -119.880373 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -18.190 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: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -386.727065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.727065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.727065 (E_RNA) where: Base-Base interactions energy: -258.711 where: short stacking energy: -111.074 Base-Backbone interact. energy: -1.246 local terms energy: -126.770111 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -16.889 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: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -391.436020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.436020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.436020 (E_RNA) where: Base-Base interactions energy: -259.485 where: short stacking energy: -119.247 Base-Backbone interact. energy: -1.404 local terms energy: -130.547011 where: bonds (distance) C4'-P energy: -27.375 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -37.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -324.918067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.918067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.918067 (E_RNA) where: Base-Base interactions energy: -209.891 where: short stacking energy: -89.418 Base-Backbone interact. energy: -0.223 local terms energy: -114.804641 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -27.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -218.843498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.843498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.843498 (E_RNA) where: Base-Base interactions energy: -138.098 where: short stacking energy: -69.635 Base-Backbone interact. energy: -0.285 local terms energy: -80.460385 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -9.944 tors. eta vs tors. theta energy: -11.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -209.936716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.936716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.936716 (E_RNA) where: Base-Base interactions energy: -131.306 where: short stacking energy: -71.719 Base-Backbone interact. energy: -0.524 local terms energy: -78.106512 where: bonds (distance) C4'-P energy: -11.669 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -20.798 flat angles P-C4'-P energy: -15.322 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -128.772372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.772372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.772372 (E_RNA) where: Base-Base interactions energy: -41.751 where: short stacking energy: -40.029 Base-Backbone interact. energy: -0.160 local terms energy: -86.861338 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -127.561828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.561828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.561828 (E_RNA) where: Base-Base interactions energy: -53.465 where: short stacking energy: -38.459 Base-Backbone interact. energy: -0.980 local terms energy: -73.117183 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -15.415 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -16.303 tors. eta vs tors. theta energy: 1.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -124.393919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.393919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.393919 (E_RNA) where: Base-Base interactions energy: -54.984 where: short stacking energy: -50.466 Base-Backbone interact. energy: -0.166 local terms energy: -69.243061 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -15.803 flat angles C4'-P-C4' energy: -15.051 flat angles P-C4'-P energy: -11.003 tors. eta vs tors. theta energy: -7.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -100.335594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.335594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.335594 (E_RNA) where: Base-Base interactions energy: -30.896 where: short stacking energy: -30.388 Base-Backbone interact. energy: -0.206 local terms energy: -69.233688 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: 2.631 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: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -380.714557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.714557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.714557 (E_RNA) where: Base-Base interactions energy: -258.369 where: short stacking energy: -108.722 Base-Backbone interact. energy: -0.340 local terms energy: -122.004795 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -18.759 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: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -383.723626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.723626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.723626 (E_RNA) where: Base-Base interactions energy: -262.832 where: short stacking energy: -106.255 Base-Backbone interact. energy: -0.614 local terms energy: -120.276886 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -34.519 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: 2 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -373.494965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.494965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.494965 (E_RNA) where: Base-Base interactions energy: -254.020 where: short stacking energy: -115.288 Base-Backbone interact. energy: -0.012 local terms energy: -119.463721 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -14.874 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -340.908341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.908341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.908341 (E_RNA) where: Base-Base interactions energy: -236.041 where: short stacking energy: -102.777 Base-Backbone interact. energy: -0.195 local terms energy: -104.672490 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -20.876 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -27.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -220.262096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.262096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.262096 (E_RNA) where: Base-Base interactions energy: -129.340 where: short stacking energy: -80.487 Base-Backbone interact. energy: 0.130 local terms energy: -91.052330 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -12.473 tors. eta vs tors. theta energy: -16.551 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: 10 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -147.335199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.335199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.335199 (E_RNA) where: Base-Base interactions energy: -59.644 where: short stacking energy: -59.644 Base-Backbone interact. energy: -0.191 local terms energy: -87.500690 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -13.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -200.586100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.586100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.586100 (E_RNA) where: Base-Base interactions energy: -111.711 where: short stacking energy: -62.735 Base-Backbone interact. energy: 1.441 local terms energy: -90.316671 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -21.734 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -129.027438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.027438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.027438 (E_RNA) where: Base-Base interactions energy: -53.579 where: short stacking energy: -51.612 Base-Backbone interact. energy: -0.347 local terms energy: -75.101876 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -124.838324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.838324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.838324 (E_RNA) where: Base-Base interactions energy: -52.983 where: short stacking energy: -33.738 Base-Backbone interact. energy: -0.971 local terms energy: -70.884650 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -17.842 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -112.270431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.270431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.270431 (E_RNA) where: Base-Base interactions energy: -41.901 where: short stacking energy: -40.123 Base-Backbone interact. energy: -0.227 local terms energy: -70.142730 where: bonds (distance) C4'-P energy: -15.049 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -8.078 tors. eta vs tors. theta energy: -8.885 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: 46 Temperature: 0.900000 Total energy: -387.760357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.760357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.760357 (E_RNA) where: Base-Base interactions energy: -261.080 where: short stacking energy: -118.650 Base-Backbone interact. energy: -0.009 local terms energy: -126.671204 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -394.035322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.035322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.035322 (E_RNA) where: Base-Base interactions energy: -266.650 where: short stacking energy: -119.054 Base-Backbone interact. energy: -0.826 local terms energy: -126.559396 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -14.549 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: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -380.809766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.809766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.809766 (E_RNA) where: Base-Base interactions energy: -261.468 where: short stacking energy: -118.962 Base-Backbone interact. energy: -0.159 local terms energy: -119.182348 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -16.499 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -331.660894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.660894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.660894 (E_RNA) where: Base-Base interactions energy: -224.224 where: short stacking energy: -95.192 Base-Backbone interact. energy: -0.559 local terms energy: -106.877309 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -30.057 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: 9 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -236.937937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.937937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.937937 (E_RNA) where: Base-Base interactions energy: -142.643 where: short stacking energy: -72.769 Base-Backbone interact. energy: -0.081 local terms energy: -94.214221 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -4.720 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -123.025185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.025185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.025185 (E_RNA) where: Base-Base interactions energy: -47.903 where: short stacking energy: -44.247 Base-Backbone interact. energy: -0.862 local terms energy: -74.260176 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -22.232 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -3.153 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: 1 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -198.844233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.844233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.844233 (E_RNA) where: Base-Base interactions energy: -126.811 where: short stacking energy: -63.083 Base-Backbone interact. energy: -0.377 local terms energy: -71.655884 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -13.433 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -5.653 tors. eta vs tors. theta energy: -10.982 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: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -132.422209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.422209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.422209 (E_RNA) where: Base-Base interactions energy: -67.650 where: short stacking energy: -57.460 Base-Backbone interact. energy: 0.732 local terms energy: -65.504123 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: -1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -116.297921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.297921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.297921 (E_RNA) where: Base-Base interactions energy: -46.893 where: short stacking energy: -46.893 Base-Backbone interact. energy: 0.674 local terms energy: -70.078822 where: bonds (distance) C4'-P energy: -12.971 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -10.256 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: 10, replica: 4 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -116.543927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.543927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.543927 (E_RNA) where: Base-Base interactions energy: -51.126 where: short stacking energy: -38.215 Base-Backbone interact. energy: -0.177 local terms energy: -65.240817 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -377.174547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.174547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.174547 (E_RNA) where: Base-Base interactions energy: -259.002 where: short stacking energy: -102.895 Base-Backbone interact. energy: -0.010 local terms energy: -118.162289 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -32.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -392.315843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.315843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.315843 (E_RNA) where: Base-Base interactions energy: -264.467 where: short stacking energy: -107.426 Base-Backbone interact. energy: -0.413 local terms energy: -127.436005 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -37.129 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: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -372.484173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.484173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.484173 (E_RNA) where: Base-Base interactions energy: -247.424 where: short stacking energy: -106.629 Base-Backbone interact. energy: -0.044 local terms energy: -125.015594 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.407 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: 4, replica: 5 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -324.308920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.308920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.308920 (E_RNA) where: Base-Base interactions energy: -208.257 where: short stacking energy: -98.307 Base-Backbone interact. energy: -0.324 local terms energy: -115.727570 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -221.323997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.323997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.323997 (E_RNA) where: Base-Base interactions energy: -120.625 where: short stacking energy: -66.448 Base-Backbone interact. energy: -0.221 local terms energy: -100.477620 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -17.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -204.080652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.080652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.080652 (E_RNA) where: Base-Base interactions energy: -106.489 where: short stacking energy: -69.021 Base-Backbone interact. energy: -0.820 local terms energy: -96.771854 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -146.652181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.652181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.652181 (E_RNA) where: Base-Base interactions energy: -72.299 where: short stacking energy: -49.597 Base-Backbone interact. energy: -0.075 local terms energy: -74.278323 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -17.353 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -8.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -133.444719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.444719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.444719 (E_RNA) where: Base-Base interactions energy: -51.582 where: short stacking energy: -36.172 Base-Backbone interact. energy: -1.795 local terms energy: -80.068198 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -1.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -109.948603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.948603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.948603 (E_RNA) where: Base-Base interactions energy: -40.496 where: short stacking energy: -37.148 Base-Backbone interact. energy: -0.898 local terms energy: -68.554072 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -3.011 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: 10, replica: 4 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -110.589585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.589585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.589585 (E_RNA) where: Base-Base interactions energy: -37.573 where: short stacking energy: -36.356 Base-Backbone interact. energy: -0.282 local terms energy: -72.734675 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -11.349 tors. eta vs tors. theta energy: 0.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -387.509488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.509488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.509488 (E_RNA) where: Base-Base interactions energy: -265.782 where: short stacking energy: -114.349 Base-Backbone interact. energy: -0.001 local terms energy: -121.727191 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -22.271 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -378.941073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.941073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.941073 (E_RNA) where: Base-Base interactions energy: -247.813 where: short stacking energy: -114.628 Base-Backbone interact. energy: -0.018 local terms energy: -131.110371 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -37.316 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: 48 Temperature: 1.000000 Total energy: -380.667260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.667260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.667260 (E_RNA) where: Base-Base interactions energy: -261.090 where: short stacking energy: -113.610 Base-Backbone interact. energy: -0.047 local terms energy: -119.529863 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -334.854322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.854322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.854322 (E_RNA) where: Base-Base interactions energy: -221.293 where: short stacking energy: -92.890 Base-Backbone interact. energy: -0.114 local terms energy: -113.447386 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -26.477 flat angles P-C4'-P energy: -14.232 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: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -256.277392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.277392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.277392 (E_RNA) where: Base-Base interactions energy: -158.804 where: short stacking energy: -82.874 Base-Backbone interact. energy: -0.139 local terms energy: -97.334106 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -11.729 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: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -205.236944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.236944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.236944 (E_RNA) where: Base-Base interactions energy: -127.587 where: short stacking energy: -65.937 Base-Backbone interact. energy: 0.234 local terms energy: -77.883856 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -17.503 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -9.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -136.710764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.710764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.710764 (E_RNA) where: Base-Base interactions energy: -62.329 where: short stacking energy: -54.405 Base-Backbone interact. energy: -0.520 local terms energy: -73.862078 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -12.051 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -11.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -177.825878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.825878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.825878 (E_RNA) where: Base-Base interactions energy: -93.266 where: short stacking energy: -63.218 Base-Backbone interact. energy: 0.733 local terms energy: -85.293311 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -21.313 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -9.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -104.360886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.360886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.360886 (E_RNA) where: Base-Base interactions energy: -47.922 where: short stacking energy: -28.195 Base-Backbone interact. energy: -0.903 local terms energy: -55.536539 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -7.379 flat angles P-C4'-P energy: -4.735 tors. eta vs tors. theta energy: 2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -111.006603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.006603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.006603 (E_RNA) where: Base-Base interactions energy: -45.941 where: short stacking energy: -44.638 Base-Backbone interact. energy: -0.374 local terms energy: -64.691577 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -10.364 flat angles C4'-P-C4' energy: -19.638 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -395.148615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.148615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.148615 (E_RNA) where: Base-Base interactions energy: -271.029 where: short stacking energy: -118.649 Base-Backbone interact. energy: -0.007 local terms energy: -124.112857 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -18.255 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -390.591996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.591996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.591996 (E_RNA) where: Base-Base interactions energy: -264.316 where: short stacking energy: -114.381 Base-Backbone interact. energy: -1.671 local terms energy: -124.604263 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -36.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -379.645374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.645374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.645374 (E_RNA) where: Base-Base interactions energy: -257.994 where: short stacking energy: -113.919 Base-Backbone interact. energy: -0.008 local terms energy: -121.643588 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -324.899266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.899266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.899266 (E_RNA) where: Base-Base interactions energy: -215.780 where: short stacking energy: -91.478 Base-Backbone interact. energy: -0.073 local terms energy: -109.045777 where: bonds (distance) C4'-P energy: -17.165 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -28.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -244.160739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.160739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.160739 (E_RNA) where: Base-Base interactions energy: -146.178 where: short stacking energy: -80.752 Base-Backbone interact. energy: -0.155 local terms energy: -97.828036 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -25.668 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: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -205.885326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.885326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.885326 (E_RNA) where: Base-Base interactions energy: -114.278 where: short stacking energy: -77.290 Base-Backbone interact. energy: -0.121 local terms energy: -91.486589 where: bonds (distance) C4'-P energy: -13.699 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -136.330299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.330299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.330299 (E_RNA) where: Base-Base interactions energy: -60.992 where: short stacking energy: -53.482 Base-Backbone interact. energy: -0.220 local terms energy: -75.118480 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -12.609 tors. eta vs tors. theta energy: 1.287 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: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -151.795676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.795676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.795676 (E_RNA) where: Base-Base interactions energy: -83.321 where: short stacking energy: -50.631 Base-Backbone interact. energy: -0.958 local terms energy: -67.516656 where: bonds (distance) C4'-P energy: -11.810 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -15.533 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -9.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -111.819540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.819540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.819540 (E_RNA) where: Base-Base interactions energy: -38.503 where: short stacking energy: -38.503 Base-Backbone interact. energy: -0.603 local terms energy: -72.713637 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -9.948 tors. eta vs tors. theta energy: -4.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -110.152816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.152816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.152816 (E_RNA) where: Base-Base interactions energy: -40.464 where: short stacking energy: -34.436 Base-Backbone interact. energy: -0.450 local terms energy: -69.238679 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -387.357812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.357812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.357812 (E_RNA) where: Base-Base interactions energy: -263.000 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.012 local terms energy: -124.345969 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -386.107837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.107837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.107837 (E_RNA) where: Base-Base interactions energy: -261.895 where: short stacking energy: -109.900 Base-Backbone interact. energy: 0.598 local terms energy: -124.811131 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -35.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -387.424289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.424289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.424289 (E_RNA) where: Base-Base interactions energy: -271.335 where: short stacking energy: -113.486 Base-Backbone interact. energy: -0.533 local terms energy: -115.556535 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -19.370 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -32.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -325.151372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.151372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.151372 (E_RNA) where: Base-Base interactions energy: -209.334 where: short stacking energy: -95.285 Base-Backbone interact. energy: -0.048 local terms energy: -115.769687 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -227.257177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.257177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.257177 (E_RNA) where: Base-Base interactions energy: -129.618 where: short stacking energy: -80.407 Base-Backbone interact. energy: 0.881 local terms energy: -98.519979 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -22.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -206.117939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.117939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.117939 (E_RNA) where: Base-Base interactions energy: -121.926 where: short stacking energy: -66.078 Base-Backbone interact. energy: 0.541 local terms energy: -84.732761 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -13.354 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: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -120.669487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.669487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.669487 (E_RNA) where: Base-Base interactions energy: -38.539 where: short stacking energy: -34.711 Base-Backbone interact. energy: -1.204 local terms energy: -80.926199 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: 0.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -156.369735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.369735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.369735 (E_RNA) where: Base-Base interactions energy: -75.311 where: short stacking energy: -42.591 Base-Backbone interact. energy: -0.233 local terms energy: -80.825937 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -112.160742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.160742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.160742 (E_RNA) where: Base-Base interactions energy: -37.978 where: short stacking energy: -38.910 Base-Backbone interact. energy: -0.147 local terms energy: -74.035897 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -12.624 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -106.657015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.657015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.657015 (E_RNA) where: Base-Base interactions energy: -38.122 where: short stacking energy: -33.955 Base-Backbone interact. energy: -0.255 local terms energy: -68.279575 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -13.165 flat angles P-C4'-P energy: -12.434 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: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -389.705649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.705649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.705649 (E_RNA) where: Base-Base interactions energy: -261.188 where: short stacking energy: -120.021 Base-Backbone interact. energy: -0.242 local terms energy: -128.275121 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -19.826 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: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -392.757385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.757385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.757385 (E_RNA) where: Base-Base interactions energy: -270.131 where: short stacking energy: -120.642 Base-Backbone interact. energy: -0.256 local terms energy: -122.369620 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -17.956 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: 3, replica: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -372.745652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.745652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.745652 (E_RNA) where: Base-Base interactions energy: -251.027 where: short stacking energy: -115.241 Base-Backbone interact. energy: -0.279 local terms energy: -121.439278 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -38.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -311.566120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.566120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.566120 (E_RNA) where: Base-Base interactions energy: -201.800 where: short stacking energy: -85.866 Base-Backbone interact. energy: -0.241 local terms energy: -109.524778 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -25.231 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: 1 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -222.724949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.724949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.724949 (E_RNA) where: Base-Base interactions energy: -119.021 where: short stacking energy: -69.196 Base-Backbone interact. energy: -0.339 local terms energy: -103.365136 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -202.878301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.878301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.878301 (E_RNA) where: Base-Base interactions energy: -108.196 where: short stacking energy: -59.346 Base-Backbone interact. energy: -0.944 local terms energy: -93.738617 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -18.754 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -13.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -133.542825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.542825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.542825 (E_RNA) where: Base-Base interactions energy: -56.858 where: short stacking energy: -55.849 Base-Backbone interact. energy: -0.087 local terms energy: -76.597902 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -7.887 tors. eta vs tors. theta energy: -8.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -136.821182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.821182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.821182 (E_RNA) where: Base-Base interactions energy: -51.363 where: short stacking energy: -42.137 Base-Backbone interact. energy: -0.490 local terms energy: -84.968771 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -21.640 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -8.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -107.951630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.951630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.951630 (E_RNA) where: Base-Base interactions energy: -43.943 where: short stacking energy: -30.448 Base-Backbone interact. energy: -1.128 local terms energy: -62.881398 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -16.338 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -113.447140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.447140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.447140 (E_RNA) where: Base-Base interactions energy: -41.145 where: short stacking energy: -40.210 Base-Backbone interact. energy: -0.138 local terms energy: -72.163798 where: bonds (distance) C4'-P energy: -17.762 bonds (distance) P-C4' energy: -11.755 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -11.538 tors. eta vs tors. theta energy: -9.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -379.355681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.355681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.355681 (E_RNA) where: Base-Base interactions energy: -261.158 where: short stacking energy: -110.710 Base-Backbone interact. energy: -0.630 local terms energy: -117.567349 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.385 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -386.506612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.506612 (E_RNA) where: Base-Base interactions energy: -270.030 where: short stacking energy: -119.652 Base-Backbone interact. energy: -0.211 local terms energy: -116.265539 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -34.610 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: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -382.096714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.096714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.096714 (E_RNA) where: Base-Base interactions energy: -257.064 where: short stacking energy: -120.073 Base-Backbone interact. energy: -0.212 local terms energy: -124.820191 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -313.225639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.225639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.225639 (E_RNA) where: Base-Base interactions energy: -199.878 where: short stacking energy: -85.584 Base-Backbone interact. energy: -0.232 local terms energy: -113.115960 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -29.585 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: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -234.884065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.884065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.884065 (E_RNA) where: Base-Base interactions energy: -135.823 where: short stacking energy: -69.166 Base-Backbone interact. energy: -0.692 local terms energy: -98.368370 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -19.451 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: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -216.055293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.055293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.055293 (E_RNA) where: Base-Base interactions energy: -116.787 where: short stacking energy: -67.814 Base-Backbone interact. energy: -0.271 local terms energy: -98.997517 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -17.358 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -18.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -127.518192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.518192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.518192 (E_RNA) where: Base-Base interactions energy: -51.331 where: short stacking energy: -47.884 Base-Backbone interact. energy: -0.063 local terms energy: -76.123524 where: bonds (distance) C4'-P energy: -11.984 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -16.173 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: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -139.968770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.968770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.968770 (E_RNA) where: Base-Base interactions energy: -55.785 where: short stacking energy: -50.129 Base-Backbone interact. energy: -0.846 local terms energy: -83.337766 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -14.192 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -9.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -114.369957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.369957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.369957 (E_RNA) where: Base-Base interactions energy: -44.258 where: short stacking energy: -29.223 Base-Backbone interact. energy: 0.940 local terms energy: -71.051146 where: bonds (distance) C4'-P energy: -21.222 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -1.270 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: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -115.178164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.178164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.178164 (E_RNA) where: Base-Base interactions energy: -43.323 where: short stacking energy: -32.958 Base-Backbone interact. energy: 0.878 local terms energy: -72.732981 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: 0.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -383.755259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.755259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.755259 (E_RNA) where: Base-Base interactions energy: -264.212 where: short stacking energy: -114.834 Base-Backbone interact. energy: -0.170 local terms energy: -119.373770 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -36.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -388.367240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.367240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.367240 (E_RNA) where: Base-Base interactions energy: -254.415 where: short stacking energy: -119.022 Base-Backbone interact. energy: -0.005 local terms energy: -133.947304 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -19.713 tors. eta vs tors. theta energy: -39.144 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: 2 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -373.403235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.403235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.403235 (E_RNA) where: Base-Base interactions energy: -257.406 where: short stacking energy: -110.559 Base-Backbone interact. energy: -0.061 local terms energy: -115.936266 where: bonds (distance) C4'-P energy: -19.823 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -15.941 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: 4, replica: 5 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -322.260270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.260270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.260270 (E_RNA) where: Base-Base interactions energy: -209.863 where: short stacking energy: -89.772 Base-Backbone interact. energy: -0.379 local terms energy: -112.017957 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -28.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -218.967466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.967466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.967466 (E_RNA) where: Base-Base interactions energy: -133.724 where: short stacking energy: -75.108 Base-Backbone interact. energy: -0.082 local terms energy: -85.161039 where: bonds (distance) C4'-P energy: -16.966 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -15.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -218.721268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.721268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.721268 (E_RNA) where: Base-Base interactions energy: -123.798 where: short stacking energy: -66.329 Base-Backbone interact. energy: -0.162 local terms energy: -94.761182 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: -23.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -138.626012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.626012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.626012 (E_RNA) where: Base-Base interactions energy: -62.425 where: short stacking energy: -44.610 Base-Backbone interact. energy: -0.332 local terms energy: -75.868725 where: bonds (distance) C4'-P energy: -16.176 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -124.289490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.289490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.289490 (E_RNA) where: Base-Base interactions energy: -55.137 where: short stacking energy: -48.585 Base-Backbone interact. energy: 0.289 local terms energy: -69.441912 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -12.793 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -6.572 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: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -111.677206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.677206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.677206 (E_RNA) where: Base-Base interactions energy: -34.428 where: short stacking energy: -29.818 Base-Backbone interact. energy: -0.346 local terms energy: -76.902645 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -11.649 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -5.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -106.850566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.850566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.850566 (E_RNA) where: Base-Base interactions energy: -37.718 where: short stacking energy: -29.221 Base-Backbone interact. energy: -0.210 local terms energy: -68.923218 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -15.879 tors. eta vs tors. theta energy: 3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -396.694562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.694562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.694562 (E_RNA) where: Base-Base interactions energy: -267.647 where: short stacking energy: -124.828 Base-Backbone interact. energy: -0.056 local terms energy: -128.992176 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -19.020 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -386.030739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.030739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.030739 (E_RNA) where: Base-Base interactions energy: -268.378 where: short stacking energy: -122.070 Base-Backbone interact. energy: -0.022 local terms energy: -117.630445 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -34.442 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -368.168049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.168049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.168049 (E_RNA) where: Base-Base interactions energy: -244.672 where: short stacking energy: -103.754 Base-Backbone interact. energy: 0.784 local terms energy: -124.280018 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -304.101212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.101212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.101212 (E_RNA) where: Base-Base interactions energy: -207.803 where: short stacking energy: -87.643 Base-Backbone interact. energy: -1.721 local terms energy: -94.577592 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -8.133 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -24.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -215.917106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.917106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.917106 (E_RNA) where: Base-Base interactions energy: -121.460 where: short stacking energy: -67.240 Base-Backbone interact. energy: -0.388 local terms energy: -94.069583 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -16.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -196.318283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.318283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.318283 (E_RNA) where: Base-Base interactions energy: -112.450 where: short stacking energy: -65.846 Base-Backbone interact. energy: -0.099 local terms energy: -83.770113 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -12.658 tors. eta vs tors. theta energy: -14.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -139.237815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.237815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.237815 (E_RNA) where: Base-Base interactions energy: -63.927 where: short stacking energy: -57.137 Base-Backbone interact. energy: -0.437 local terms energy: -74.873665 where: bonds (distance) C4'-P energy: -15.043 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -10.899 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: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -133.519123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.519123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.519123 (E_RNA) where: Base-Base interactions energy: -62.524 where: short stacking energy: -44.252 Base-Backbone interact. energy: 0.801 local terms energy: -71.796030 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -11.465 tors. eta vs tors. theta energy: -8.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -125.235877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.235877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.235877 (E_RNA) where: Base-Base interactions energy: -59.821 where: short stacking energy: -39.835 Base-Backbone interact. energy: 0.372 local terms energy: -65.787227 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -15.197 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -2.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -108.621548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.621548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.621548 (E_RNA) where: Base-Base interactions energy: -47.670 where: short stacking energy: -43.524 Base-Backbone interact. energy: -0.403 local terms energy: -60.548231 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: 0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -384.255975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.255975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.255975 (E_RNA) where: Base-Base interactions energy: -260.009 where: short stacking energy: -116.828 Base-Backbone interact. energy: -0.106 local terms energy: -124.140313 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -37.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -382.370641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.370641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.370641 (E_RNA) where: Base-Base interactions energy: -251.905 where: short stacking energy: -116.823 Base-Backbone interact. energy: -0.717 local terms energy: -129.748638 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -363.761760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.761760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.761760 (E_RNA) where: Base-Base interactions energy: -247.285 where: short stacking energy: -108.084 Base-Backbone interact. energy: -0.140 local terms energy: -116.336147 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -31.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -228.256865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.256865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.256865 (E_RNA) where: Base-Base interactions energy: -139.682 where: short stacking energy: -70.590 Base-Backbone interact. energy: -0.109 local terms energy: -88.466032 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -10.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -299.885986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.885986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.885986 (E_RNA) where: Base-Base interactions energy: -197.800 where: short stacking energy: -79.505 Base-Backbone interact. energy: -1.335 local terms energy: -100.751869 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -226.468790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.468790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.468790 (E_RNA) where: Base-Base interactions energy: -121.793 where: short stacking energy: -73.444 Base-Backbone interact. energy: -0.126 local terms energy: -104.549061 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -22.788 flat angles P-C4'-P energy: -17.326 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: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -120.156105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.156105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.156105 (E_RNA) where: Base-Base interactions energy: -47.179 where: short stacking energy: -39.625 Base-Backbone interact. energy: -0.156 local terms energy: -72.820881 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: -10.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -127.289730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.289730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.289730 (E_RNA) where: Base-Base interactions energy: -64.226 where: short stacking energy: -43.265 Base-Backbone interact. energy: 1.313 local terms energy: -64.376234 where: bonds (distance) C4'-P energy: -11.780 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -11.935 tors. eta vs tors. theta energy: -5.930 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: 4 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -136.674997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.674997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.674997 (E_RNA) where: Base-Base interactions energy: -58.666 where: short stacking energy: -37.189 Base-Backbone interact. energy: 0.594 local terms energy: -78.602499 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -3.768 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: 55 Temperature: 1.350000 Total energy: -109.106822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.106822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.106822 (E_RNA) where: Base-Base interactions energy: -39.040 where: short stacking energy: -38.686 Base-Backbone interact. energy: -0.095 local terms energy: -69.972188 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -16.141 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -2.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -388.991900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.991900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.991900 (E_RNA) where: Base-Base interactions energy: -267.242 where: short stacking energy: -120.751 Base-Backbone interact. energy: -0.288 local terms energy: -121.462360 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -33.748 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -377.625232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.625232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.625232 (E_RNA) where: Base-Base interactions energy: -256.897 where: short stacking energy: -115.295 Base-Backbone interact. energy: -0.302 local terms energy: -120.426507 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -37.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -375.180712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.180712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.180712 (E_RNA) where: Base-Base interactions energy: -256.328 where: short stacking energy: -121.399 Base-Backbone interact. energy: -0.191 local terms energy: -118.661713 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -21.677 flat angles P-C4'-P energy: -15.853 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: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -224.203856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.203856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.203856 (E_RNA) where: Base-Base interactions energy: -130.714 where: short stacking energy: -62.863 Base-Backbone interact. energy: -0.303 local terms energy: -93.186519 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -20.514 flat angles P-C4'-P energy: -18.470 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: 5, replica: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -296.719781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.719781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.719781 (E_RNA) where: Base-Base interactions energy: -198.989 where: short stacking energy: -86.057 Base-Backbone interact. energy: -0.768 local terms energy: -96.961962 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -22.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -196.146395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.146395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.146395 (E_RNA) where: Base-Base interactions energy: -107.515 where: short stacking energy: -58.908 Base-Backbone interact. energy: -0.261 local terms energy: -88.370014 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -17.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -133.023264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.023264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.023264 (E_RNA) where: Base-Base interactions energy: -44.080 where: short stacking energy: -41.732 Base-Backbone interact. energy: -0.160 local terms energy: -88.783699 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -4.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -130.018126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.018126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.018126 (E_RNA) where: Base-Base interactions energy: -48.945 where: short stacking energy: -47.317 Base-Backbone interact. energy: -0.373 local terms energy: -80.699656 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -16.258 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -6.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -116.733961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.733961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.733961 (E_RNA) where: Base-Base interactions energy: -49.250 where: short stacking energy: -41.828 Base-Backbone interact. energy: -0.255 local terms energy: -67.229152 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -15.763 flat angles P-C4'-P energy: -9.022 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: 10, replica: 6 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -102.151619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.151619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.151619 (E_RNA) where: Base-Base interactions energy: -34.230 where: short stacking energy: -31.279 Base-Backbone interact. energy: -0.274 local terms energy: -67.647782 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -10.670 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -0.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -387.139149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.139149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.139149 (E_RNA) where: Base-Base interactions energy: -266.720 where: short stacking energy: -120.652 Base-Backbone interact. energy: -0.012 local terms energy: -120.406989 where: bonds (distance) C4'-P energy: -18.932 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -21.055 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -384.291706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.291706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.291706 (E_RNA) where: Base-Base interactions energy: -261.172 where: short stacking energy: -120.308 Base-Backbone interact. energy: -0.498 local terms energy: -122.622117 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -21.414 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -376.215863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.215863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.215863 (E_RNA) where: Base-Base interactions energy: -255.728 where: short stacking energy: -101.141 Base-Backbone interact. energy: -0.146 local terms energy: -120.342154 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -309.180104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.180104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.180104 (E_RNA) where: Base-Base interactions energy: -207.458 where: short stacking energy: -95.358 Base-Backbone interact. energy: -0.362 local terms energy: -101.359649 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -16.938 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: 5, replica: 1 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -219.496889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.496889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.496889 (E_RNA) where: Base-Base interactions energy: -127.225 where: short stacking energy: -72.581 Base-Backbone interact. energy: -0.056 local terms energy: -92.215870 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -17.229 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -16.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -216.669717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.669717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.669717 (E_RNA) where: Base-Base interactions energy: -139.640 where: short stacking energy: -72.694 Base-Backbone interact. energy: 0.339 local terms energy: -77.368586 where: bonds (distance) C4'-P energy: -17.132 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: -13.922 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: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -132.212774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.212774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.212774 (E_RNA) where: Base-Base interactions energy: -59.695 where: short stacking energy: -50.169 Base-Backbone interact. energy: -0.275 local terms energy: -72.242605 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -4.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -128.817449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.817449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.817449 (E_RNA) where: Base-Base interactions energy: -60.458 where: short stacking energy: -41.509 Base-Backbone interact. energy: -0.221 local terms energy: -68.138917 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -13.508 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -5.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -124.316371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.316371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.316371 (E_RNA) where: Base-Base interactions energy: -58.792 where: short stacking energy: -37.195 Base-Backbone interact. energy: 0.816 local terms energy: -66.340850 where: bonds (distance) C4'-P energy: -14.297 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -16.125 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: 2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -115.122898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.122898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.122898 (E_RNA) where: Base-Base interactions energy: -38.956 where: short stacking energy: -38.956 Base-Backbone interact. energy: -0.212 local terms energy: -75.954885 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -6.094 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: 1, replica: 7 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -398.460391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.460391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.460391 (E_RNA) where: Base-Base interactions energy: -271.768 where: short stacking energy: -117.408 Base-Backbone interact. energy: -0.004 local terms energy: -126.688263 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -35.686 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: 2 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -387.060941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.060941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.060941 (E_RNA) where: Base-Base interactions energy: -258.364 where: short stacking energy: -119.431 Base-Backbone interact. energy: -0.403 local terms energy: -128.294115 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -19.597 tors. eta vs tors. theta energy: -37.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -380.182884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.182884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.182884 (E_RNA) where: Base-Base interactions energy: -261.058 where: short stacking energy: -120.428 Base-Backbone interact. energy: -0.058 local terms energy: -119.066713 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -34.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -337.914260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.914260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.914260 (E_RNA) where: Base-Base interactions energy: -222.204 where: short stacking energy: -100.488 Base-Backbone interact. energy: -0.019 local terms energy: -115.691297 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -33.606 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -232.915572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.915572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.915572 (E_RNA) where: Base-Base interactions energy: -137.361 where: short stacking energy: -74.640 Base-Backbone interact. energy: 0.856 local terms energy: -96.411215 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -21.317 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -229.953191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.953191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.953191 (E_RNA) where: Base-Base interactions energy: -136.224 where: short stacking energy: -63.119 Base-Backbone interact. energy: -0.092 local terms energy: -93.636628 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -15.054 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -16.982 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: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -148.199848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.199848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.199848 (E_RNA) where: Base-Base interactions energy: -67.047 where: short stacking energy: -64.802 Base-Backbone interact. energy: -0.059 local terms energy: -81.093900 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -13.994 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -11.715 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: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -119.766257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.766257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.766257 (E_RNA) where: Base-Base interactions energy: -44.055 where: short stacking energy: -44.955 Base-Backbone interact. energy: -0.201 local terms energy: -75.510569 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -8.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -122.782817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.782817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.782817 (E_RNA) where: Base-Base interactions energy: -45.664 where: short stacking energy: -44.438 Base-Backbone interact. energy: 0.263 local terms energy: -77.381820 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -22.950 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -10.558 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: 10, replica: 10 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -120.769460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.769460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.769460 (E_RNA) where: Base-Base interactions energy: -66.259 where: short stacking energy: -37.423 Base-Backbone interact. energy: -0.331 local terms energy: -54.179119 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -13.686 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: 0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -392.417347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.417347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.417347 (E_RNA) where: Base-Base interactions energy: -261.708 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.006 local terms energy: -130.703747 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -37.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -379.236659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.236659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.236659 (E_RNA) where: Base-Base interactions energy: -259.466 where: short stacking energy: -115.797 Base-Backbone interact. energy: -0.086 local terms energy: -119.685491 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -20.222 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -20.376 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: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -365.339661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.339661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.339661 (E_RNA) where: Base-Base interactions energy: -236.736 where: short stacking energy: -106.029 Base-Backbone interact. energy: 0.196 local terms energy: -128.800344 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -32.711 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: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -334.176799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.176799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.176799 (E_RNA) where: Base-Base interactions energy: -227.629 where: short stacking energy: -101.290 Base-Backbone interact. energy: -0.171 local terms energy: -106.376777 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -29.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -237.746385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.746385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.746385 (E_RNA) where: Base-Base interactions energy: -142.951 where: short stacking energy: -78.289 Base-Backbone interact. energy: -0.196 local terms energy: -94.598915 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -19.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -208.133009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.133009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.133009 (E_RNA) where: Base-Base interactions energy: -113.603 where: short stacking energy: -65.385 Base-Backbone interact. energy: 0.349 local terms energy: -94.879217 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -13.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -145.658484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.658484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.658484 (E_RNA) where: Base-Base interactions energy: -74.911 where: short stacking energy: -41.115 Base-Backbone interact. energy: -0.629 local terms energy: -70.118912 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -4.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -126.003112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.003112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.003112 (E_RNA) where: Base-Base interactions energy: -43.198 where: short stacking energy: -43.007 Base-Backbone interact. energy: -0.992 local terms energy: -81.813837 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -4.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -122.385446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.385446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.385446 (E_RNA) where: Base-Base interactions energy: -51.990 where: short stacking energy: -30.615 Base-Backbone interact. energy: -0.262 local terms energy: -70.133243 where: bonds (distance) C4'-P energy: -17.822 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -8.287 tors. eta vs tors. theta energy: -3.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -113.707734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.707734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.707734 (E_RNA) where: Base-Base interactions energy: -35.530 where: short stacking energy: -35.530 Base-Backbone interact. energy: -0.280 local terms energy: -77.897708 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -7.795 tors. eta vs tors. theta energy: -1.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -390.621629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.621629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.621629 (E_RNA) where: Base-Base interactions energy: -260.479 where: short stacking energy: -118.551 Base-Backbone interact. energy: -0.000 local terms energy: -130.141850 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -25.863 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -377.144544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.144544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.144544 (E_RNA) where: Base-Base interactions energy: -255.458 where: short stacking energy: -117.055 Base-Backbone interact. energy: -2.202 local terms energy: -119.484644 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -19.399 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: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -366.591089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.591089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.591089 (E_RNA) where: Base-Base interactions energy: -245.016 where: short stacking energy: -113.342 Base-Backbone interact. energy: -0.074 local terms energy: -121.501644 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -31.137 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: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -318.603928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.603928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.603928 (E_RNA) where: Base-Base interactions energy: -206.949 where: short stacking energy: -92.403 Base-Backbone interact. energy: -0.052 local terms energy: -111.603158 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -22.772 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -227.976589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.976589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.976589 (E_RNA) where: Base-Base interactions energy: -129.242 where: short stacking energy: -73.507 Base-Backbone interact. energy: -0.543 local terms energy: -98.191972 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -19.667 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -17.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -229.175102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.175102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.175102 (E_RNA) where: Base-Base interactions energy: -124.407 where: short stacking energy: -69.993 Base-Backbone interact. energy: -0.012 local terms energy: -104.756104 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -25.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -161.575642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.575642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.575642 (E_RNA) where: Base-Base interactions energy: -81.513 where: short stacking energy: -40.071 Base-Backbone interact. energy: 0.280 local terms energy: -80.341924 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -1.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -125.262591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.262591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.262591 (E_RNA) where: Base-Base interactions energy: -49.513 where: short stacking energy: -40.514 Base-Backbone interact. energy: -0.401 local terms energy: -75.348366 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -4.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -116.981926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.981926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.981926 (E_RNA) where: Base-Base interactions energy: -44.441 where: short stacking energy: -39.237 Base-Backbone interact. energy: 0.574 local terms energy: -73.115585 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -19.127 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -2.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -118.966521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.966521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.966521 (E_RNA) where: Base-Base interactions energy: -63.777 where: short stacking energy: -48.808 Base-Backbone interact. energy: -0.491 local terms energy: -54.698829 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -12.688 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -4.230 tors. eta vs tors. theta energy: -0.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -383.660161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.660161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.660161 (E_RNA) where: Base-Base interactions energy: -252.494 where: short stacking energy: -117.607 Base-Backbone interact. energy: -0.005 local terms energy: -131.160568 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -24.368 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -21.124 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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -392.211444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.211444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.211444 (E_RNA) where: Base-Base interactions energy: -266.710 where: short stacking energy: -124.141 Base-Backbone interact. energy: -0.524 local terms energy: -124.977815 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -36.458 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: 7 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -373.518270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.518270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.518270 (E_RNA) where: Base-Base interactions energy: -251.478 where: short stacking energy: -116.279 Base-Backbone interact. energy: -0.348 local terms energy: -121.692399 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -33.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -279.511382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.511382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.511382 (E_RNA) where: Base-Base interactions energy: -186.178 where: short stacking energy: -84.489 Base-Backbone interact. energy: -0.599 local terms energy: -92.734292 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -16.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -234.061241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.061241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.061241 (E_RNA) where: Base-Base interactions energy: -134.484 where: short stacking energy: -65.284 Base-Backbone interact. energy: -0.108 local terms energy: -99.469493 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -17.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -231.273162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.273162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.273162 (E_RNA) where: Base-Base interactions energy: -120.680 where: short stacking energy: -82.970 Base-Backbone interact. energy: -0.171 local terms energy: -110.422835 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -27.231 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: 7, replica: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -123.746101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.746101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.746101 (E_RNA) where: Base-Base interactions energy: -53.712 where: short stacking energy: -49.468 Base-Backbone interact. energy: -0.013 local terms energy: -70.021339 where: bonds (distance) C4'-P energy: -12.118 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -11.097 tors. eta vs tors. theta energy: -4.378 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: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -122.691961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.691961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.691961 (E_RNA) where: Base-Base interactions energy: -48.808 where: short stacking energy: -36.117 Base-Backbone interact. energy: -0.069 local terms energy: -73.814454 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -15.196 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -2.730 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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -114.123212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.123212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.123212 (E_RNA) where: Base-Base interactions energy: -38.498 where: short stacking energy: -31.844 Base-Backbone interact. energy: -0.304 local terms energy: -75.321006 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -116.203943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.203943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.203943 (E_RNA) where: Base-Base interactions energy: -46.416 where: short stacking energy: -37.362 Base-Backbone interact. energy: 2.074 local terms energy: -71.862340 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -17.600 flat angles P-C4'-P energy: -9.033 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: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -388.337466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.337466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.337466 (E_RNA) where: Base-Base interactions energy: -257.375 where: short stacking energy: -117.986 Base-Backbone interact. energy: -0.004 local terms energy: -130.958166 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -18.170 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: 2, replica: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -388.543283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.543283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.543283 (E_RNA) where: Base-Base interactions energy: -267.335 where: short stacking energy: -118.069 Base-Backbone interact. energy: -0.593 local terms energy: -120.615293 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -378.263215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.263215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.263215 (E_RNA) where: Base-Base interactions energy: -261.286 where: short stacking energy: -116.371 Base-Backbone interact. energy: -0.064 local terms energy: -116.913218 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -306.191848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.191848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.191848 (E_RNA) where: Base-Base interactions energy: -196.192 where: short stacking energy: -93.339 Base-Backbone interact. energy: -1.090 local terms energy: -108.909525 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -13.149 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: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -216.004307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.004307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.004307 (E_RNA) where: Base-Base interactions energy: -142.634 where: short stacking energy: -64.992 Base-Backbone interact. energy: -0.455 local terms energy: -72.915483 where: bonds (distance) C4'-P energy: -11.145 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -8.851 tors. eta vs tors. theta energy: -7.681 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: 6, replica: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -212.199593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.199593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.199593 (E_RNA) where: Base-Base interactions energy: -125.077 where: short stacking energy: -66.504 Base-Backbone interact. energy: -0.058 local terms energy: -87.065262 where: bonds (distance) C4'-P energy: -14.461 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -15.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -127.375129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.375129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.375129 (E_RNA) where: Base-Base interactions energy: -52.795 where: short stacking energy: -52.293 Base-Backbone interact. energy: -0.104 local terms energy: -74.476811 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -8.317 tors. eta vs tors. theta energy: -8.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -151.423853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.423853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.423853 (E_RNA) where: Base-Base interactions energy: -75.193 where: short stacking energy: -46.217 Base-Backbone interact. energy: -0.327 local terms energy: -75.903938 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -5.239 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: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -107.887863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.887863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.887863 (E_RNA) where: Base-Base interactions energy: -35.166 where: short stacking energy: -27.477 Base-Backbone interact. energy: -0.715 local terms energy: -72.006718 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -105.099993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.099993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.099993 (E_RNA) where: Base-Base interactions energy: -44.582 where: short stacking energy: -42.030 Base-Backbone interact. energy: -0.641 local terms energy: -59.877651 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -14.897 flat angles C4'-P-C4' energy: -16.174 flat angles P-C4'-P energy: -4.929 tors. eta vs tors. theta energy: -0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -388.516525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.516525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.516525 (E_RNA) where: Base-Base interactions energy: -257.115 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.014 local terms energy: -131.387249 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -381.999076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.999076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.999076 (E_RNA) where: Base-Base interactions energy: -256.611 where: short stacking energy: -113.422 Base-Backbone interact. energy: -0.682 local terms energy: -124.706250 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -14.558 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: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -373.207065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.207065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.207065 (E_RNA) where: Base-Base interactions energy: -255.595 where: short stacking energy: -111.528 Base-Backbone interact. energy: -0.218 local terms energy: -117.394343 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -324.510557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.510557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.510557 (E_RNA) where: Base-Base interactions energy: -215.582 where: short stacking energy: -94.404 Base-Backbone interact. energy: -0.102 local terms energy: -108.826649 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -25.485 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -216.268407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.268407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.268407 (E_RNA) where: Base-Base interactions energy: -125.087 where: short stacking energy: -64.153 Base-Backbone interact. energy: 0.217 local terms energy: -91.397766 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -17.239 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: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -216.269278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.269278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.269278 (E_RNA) where: Base-Base interactions energy: -119.803 where: short stacking energy: -67.516 Base-Backbone interact. energy: 0.325 local terms energy: -96.791805 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -13.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -128.009484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.009484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.009484 (E_RNA) where: Base-Base interactions energy: -50.194 where: short stacking energy: -50.116 Base-Backbone interact. energy: -0.158 local terms energy: -77.656866 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -12.440 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -13.894 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -160.845705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.845705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.845705 (E_RNA) where: Base-Base interactions energy: -93.980 where: short stacking energy: -47.778 Base-Backbone interact. energy: -1.137 local terms energy: -65.729299 where: bonds (distance) C4'-P energy: -15.115 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -12.229 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -2.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -131.968181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.968181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.968181 (E_RNA) where: Base-Base interactions energy: -63.136 where: short stacking energy: -52.553 Base-Backbone interact. energy: -0.243 local terms energy: -68.589557 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -10.699 tors. eta vs tors. theta energy: -6.235 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: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -117.058546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.058546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.058546 (E_RNA) where: Base-Base interactions energy: -30.027 where: short stacking energy: -25.532 Base-Backbone interact. energy: -2.363 local terms energy: -84.668525 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -387.041553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.041553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.041553 (E_RNA) where: Base-Base interactions energy: -265.807 where: short stacking energy: -117.552 Base-Backbone interact. energy: -0.203 local terms energy: -121.032201 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -19.471 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: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -394.412607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.412607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.412607 (E_RNA) where: Base-Base interactions energy: -268.020 where: short stacking energy: -122.802 Base-Backbone interact. energy: -0.835 local terms energy: -125.557788 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -374.158122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.158122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.158122 (E_RNA) where: Base-Base interactions energy: -259.190 where: short stacking energy: -116.306 Base-Backbone interact. energy: 1.175 local terms energy: -116.143617 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -17.326 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: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -319.190265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.190265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.190265 (E_RNA) where: Base-Base interactions energy: -217.256 where: short stacking energy: -108.155 Base-Backbone interact. energy: -0.263 local terms energy: -101.671138 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -23.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -218.177479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.177479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.177479 (E_RNA) where: Base-Base interactions energy: -127.316 where: short stacking energy: -63.778 Base-Backbone interact. energy: -1.708 local terms energy: -89.153352 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -19.059 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -14.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -208.727306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.727306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.727306 (E_RNA) where: Base-Base interactions energy: -119.138 where: short stacking energy: -61.789 Base-Backbone interact. energy: -0.357 local terms energy: -89.232113 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -14.604 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -8.302 tors. eta vs tors. theta energy: -16.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -130.433158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.433158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.433158 (E_RNA) where: Base-Base interactions energy: -54.716 where: short stacking energy: -31.530 Base-Backbone interact. energy: -0.232 local terms energy: -75.485173 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -123.229990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.229990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.229990 (E_RNA) where: Base-Base interactions energy: -49.518 where: short stacking energy: -46.452 Base-Backbone interact. energy: -0.283 local terms energy: -73.428668 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -7.199 tors. eta vs tors. theta energy: -2.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -102.065804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.065804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.065804 (E_RNA) where: Base-Base interactions energy: -37.233 where: short stacking energy: -32.573 Base-Backbone interact. energy: -0.240 local terms energy: -64.593082 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -17.399 flat angles P-C4'-P energy: -10.298 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: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -99.361415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.361415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.361415 (E_RNA) where: Base-Base interactions energy: -32.040 where: short stacking energy: -29.857 Base-Backbone interact. energy: 0.761 local terms energy: -68.082035 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: 1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -388.261159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.261159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.261159 (E_RNA) where: Base-Base interactions energy: -257.440 where: short stacking energy: -108.328 Base-Backbone interact. energy: -0.003 local terms energy: -130.818389 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -25.705 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -19.654 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: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -376.536001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.536001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.536001 (E_RNA) where: Base-Base interactions energy: -256.324 where: short stacking energy: -108.988 Base-Backbone interact. energy: -0.344 local terms energy: -119.867484 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -19.130 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: 65 Temperature: 1.000000 Total energy: -374.428114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.428114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.428114 (E_RNA) where: Base-Base interactions energy: -256.314 where: short stacking energy: -109.335 Base-Backbone interact. energy: -0.101 local terms energy: -118.012409 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -320.659695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.659695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.659695 (E_RNA) where: Base-Base interactions energy: -206.679 where: short stacking energy: -86.532 Base-Backbone interact. energy: -0.227 local terms energy: -113.753764 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -19.455 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -242.339780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.339780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.339780 (E_RNA) where: Base-Base interactions energy: -142.699 where: short stacking energy: -86.272 Base-Backbone interact. energy: -0.086 local terms energy: -99.554913 where: bonds (distance) C4'-P energy: -18.508 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -17.053 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -26.541 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: 9 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -207.487211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.487211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.487211 (E_RNA) where: Base-Base interactions energy: -108.955 where: short stacking energy: -66.837 Base-Backbone interact. energy: -0.572 local terms energy: -97.960916 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -14.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -124.431743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.431743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.431743 (E_RNA) where: Base-Base interactions energy: -51.507 where: short stacking energy: -51.507 Base-Backbone interact. energy: -0.013 local terms energy: -72.912609 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -16.165 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -116.288023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.288023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.288023 (E_RNA) where: Base-Base interactions energy: -42.581 where: short stacking energy: -42.289 Base-Backbone interact. energy: -0.342 local terms energy: -73.365181 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -12.909 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -108.657414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.657414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.657414 (E_RNA) where: Base-Base interactions energy: -47.986 where: short stacking energy: -41.933 Base-Backbone interact. energy: -0.312 local terms energy: -60.359260 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -11.004 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: 4.223 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: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -113.765744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.765744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.765744 (E_RNA) where: Base-Base interactions energy: -40.433 where: short stacking energy: -25.655 Base-Backbone interact. energy: -0.191 local terms energy: -73.141339 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: 0.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -384.305145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.305145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.305145 (E_RNA) where: Base-Base interactions energy: -258.873 where: short stacking energy: -109.790 Base-Backbone interact. energy: -0.858 local terms energy: -124.574435 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -31.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -387.246302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.246302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.246302 (E_RNA) where: Base-Base interactions energy: -256.284 where: short stacking energy: -114.694 Base-Backbone interact. energy: 0.135 local terms energy: -131.097106 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -18.053 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: 3, replica: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -374.498565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.498565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.498565 (E_RNA) where: Base-Base interactions energy: -256.700 where: short stacking energy: -113.289 Base-Backbone interact. energy: -0.954 local terms energy: -116.844217 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -18.961 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: 4, replica: 5 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -326.429693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.429693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.429693 (E_RNA) where: Base-Base interactions energy: -216.911 where: short stacking energy: -107.177 Base-Backbone interact. energy: -0.544 local terms energy: -108.974706 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -27.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -227.777981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.777981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.777981 (E_RNA) where: Base-Base interactions energy: -132.085 where: short stacking energy: -78.011 Base-Backbone interact. energy: -0.480 local terms energy: -95.212423 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -22.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -216.478003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.478003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.478003 (E_RNA) where: Base-Base interactions energy: -131.761 where: short stacking energy: -65.972 Base-Backbone interact. energy: -0.123 local terms energy: -84.594339 where: bonds (distance) C4'-P energy: -19.169 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -14.553 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -11.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -118.251331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.251331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.251331 (E_RNA) where: Base-Base interactions energy: -41.148 where: short stacking energy: -29.876 Base-Backbone interact. energy: -1.607 local terms energy: -75.496829 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -11.059 tors. eta vs tors. theta energy: -2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -134.230430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.230430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.230430 (E_RNA) where: Base-Base interactions energy: -59.789 where: short stacking energy: -34.132 Base-Backbone interact. energy: -0.231 local terms energy: -74.210455 where: bonds (distance) C4'-P energy: -17.570 bonds (distance) P-C4' energy: -19.206 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -0.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -108.445804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.445804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.445804 (E_RNA) where: Base-Base interactions energy: -42.947 where: short stacking energy: -33.625 Base-Backbone interact. energy: -0.529 local terms energy: -64.969834 where: bonds (distance) C4'-P energy: -12.675 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -16.167 flat angles P-C4'-P energy: -13.323 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: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -107.895124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.895124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.895124 (E_RNA) where: Base-Base interactions energy: -36.500 where: short stacking energy: -31.756 Base-Backbone interact. energy: -0.679 local terms energy: -70.717098 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -390.520093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.520093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.520093 (E_RNA) where: Base-Base interactions energy: -261.380 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.002 local terms energy: -129.137968 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -27.865 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -20.960 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -391.580173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.580173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.580173 (E_RNA) where: Base-Base interactions energy: -266.736 where: short stacking energy: -114.775 Base-Backbone interact. energy: -0.077 local terms energy: -124.767422 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -16.806 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: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -380.661815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.661815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.661815 (E_RNA) where: Base-Base interactions energy: -261.296 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.843 local terms energy: -118.522850 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -34.224 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: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -322.584489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.584489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.584489 (E_RNA) where: Base-Base interactions energy: -216.499 where: short stacking energy: -90.997 Base-Backbone interact. energy: -0.522 local terms energy: -105.564174 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -26.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -221.113569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.113569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.113569 (E_RNA) where: Base-Base interactions energy: -132.297 where: short stacking energy: -69.084 Base-Backbone interact. energy: 0.448 local terms energy: -89.264154 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -2.714 tors. eta vs tors. theta energy: -16.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -226.291758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.291758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.291758 (E_RNA) where: Base-Base interactions energy: -124.117 where: short stacking energy: -66.668 Base-Backbone interact. energy: -0.206 local terms energy: -101.968485 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -14.280 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -22.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -129.241021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.241021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.241021 (E_RNA) where: Base-Base interactions energy: -47.551 where: short stacking energy: -43.912 Base-Backbone interact. energy: -0.061 local terms energy: -81.628978 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -8.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -122.188048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.188048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.188048 (E_RNA) where: Base-Base interactions energy: -45.754 where: short stacking energy: -45.508 Base-Backbone interact. energy: -0.134 local terms energy: -76.299528 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -9.946 tors. eta vs tors. theta energy: -12.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -122.467775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.467775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.467775 (E_RNA) where: Base-Base interactions energy: -41.519 where: short stacking energy: -37.638 Base-Backbone interact. energy: -0.257 local terms energy: -80.691646 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -15.418 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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -100.976335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.976335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.976335 (E_RNA) where: Base-Base interactions energy: -33.181 where: short stacking energy: -25.616 Base-Backbone interact. energy: -0.217 local terms energy: -67.578386 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -15.558 flat angles P-C4'-P energy: -3.433 tors. eta vs tors. theta energy: -2.795 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: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -391.022179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.022179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.022179 (E_RNA) where: Base-Base interactions energy: -276.045 where: short stacking energy: -126.144 Base-Backbone interact. energy: -0.251 local terms energy: -114.726903 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -15.834 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: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -377.623153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.623153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.623153 (E_RNA) where: Base-Base interactions energy: -260.649 where: short stacking energy: -115.173 Base-Backbone interact. energy: -0.042 local terms energy: -116.932843 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -35.148 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -383.038910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.038910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.038910 (E_RNA) where: Base-Base interactions energy: -258.395 where: short stacking energy: -117.664 Base-Backbone interact. energy: -1.770 local terms energy: -122.874063 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -38.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -292.473650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.473650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.473650 (E_RNA) where: Base-Base interactions energy: -197.252 where: short stacking energy: -84.153 Base-Backbone interact. energy: -0.111 local terms energy: -95.111122 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -24.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -243.936686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.936686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.936686 (E_RNA) where: Base-Base interactions energy: -146.069 where: short stacking energy: -75.380 Base-Backbone interact. energy: -0.173 local terms energy: -97.694956 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -11.938 tors. eta vs tors. theta energy: -20.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -211.168639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.168639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.168639 (E_RNA) where: Base-Base interactions energy: -127.918 where: short stacking energy: -58.954 Base-Backbone interact. energy: -0.670 local terms energy: -82.580879 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -13.699 tors. eta vs tors. theta energy: -6.404 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: 10 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -130.410976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.410976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.410976 (E_RNA) where: Base-Base interactions energy: -52.721 where: short stacking energy: -35.424 Base-Backbone interact. energy: -0.576 local terms energy: -77.114158 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -7.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -124.611342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.611342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.611342 (E_RNA) where: Base-Base interactions energy: -52.832 where: short stacking energy: -36.951 Base-Backbone interact. energy: -0.078 local terms energy: -71.701558 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: 3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -120.241107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.241107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.241107 (E_RNA) where: Base-Base interactions energy: -50.311 where: short stacking energy: -47.474 Base-Backbone interact. energy: -0.529 local terms energy: -69.401296 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -17.325 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: 5.499 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: 4 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -116.218187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.218187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.218187 (E_RNA) where: Base-Base interactions energy: -41.420 where: short stacking energy: -36.103 Base-Backbone interact. energy: 0.333 local terms energy: -75.131373 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -16.401 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -7.329 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: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -396.264093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.264093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.264093 (E_RNA) where: Base-Base interactions energy: -268.566 where: short stacking energy: -122.908 Base-Backbone interact. energy: -0.052 local terms energy: -127.646583 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.103 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -378.459388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.459388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.459388 (E_RNA) where: Base-Base interactions energy: -255.869 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.024 local terms energy: -122.566800 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -384.155099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.155099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.155099 (E_RNA) where: Base-Base interactions energy: -265.234 where: short stacking energy: -117.389 Base-Backbone interact. energy: -0.071 local terms energy: -118.850371 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -33.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -296.521836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.521836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.521836 (E_RNA) where: Base-Base interactions energy: -201.787 where: short stacking energy: -81.698 Base-Backbone interact. energy: -1.882 local terms energy: -92.852847 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -14.797 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: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -226.357353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.357353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.357353 (E_RNA) where: Base-Base interactions energy: -141.120 where: short stacking energy: -72.983 Base-Backbone interact. energy: -0.012 local terms energy: -85.226004 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -15.986 flat angles C4'-P-C4' energy: -21.743 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -11.092 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: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -198.402878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.402878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.402878 (E_RNA) where: Base-Base interactions energy: -114.296 where: short stacking energy: -66.644 Base-Backbone interact. energy: -0.098 local terms energy: -84.008746 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -11.969 tors. eta vs tors. theta energy: -11.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -136.775215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.775215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.775215 (E_RNA) where: Base-Base interactions energy: -48.898 where: short stacking energy: -48.168 Base-Backbone interact. energy: -0.194 local terms energy: -87.683067 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -15.126 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -10.446 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: 6 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -141.993133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.993133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.993133 (E_RNA) where: Base-Base interactions energy: -59.109 where: short stacking energy: -49.001 Base-Backbone interact. energy: 0.576 local terms energy: -83.460422 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -8.224 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: 69 Temperature: 1.300000 Total energy: -111.201235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.201235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.201235 (E_RNA) where: Base-Base interactions energy: -45.109 where: short stacking energy: -44.970 Base-Backbone interact. energy: 1.849 local terms energy: -67.941183 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -13.630 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -11.643 tors. eta vs tors. theta energy: 0.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -115.086054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.086054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.086054 (E_RNA) where: Base-Base interactions energy: -51.647 where: short stacking energy: -38.090 Base-Backbone interact. energy: -0.494 local terms energy: -62.944636 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -13.149 flat angles P-C4'-P energy: -5.791 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -390.492984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.492984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.492984 (E_RNA) where: Base-Base interactions energy: -263.686 where: short stacking energy: -114.549 Base-Backbone interact. energy: -1.065 local terms energy: -125.741504 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -390.796880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.796880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.796880 (E_RNA) where: Base-Base interactions energy: -265.917 where: short stacking energy: -114.433 Base-Backbone interact. energy: -0.446 local terms energy: -124.433373 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -17.684 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: 3, replica: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -374.604312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.604312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.604312 (E_RNA) where: Base-Base interactions energy: -261.251 where: short stacking energy: -119.076 Base-Backbone interact. energy: -0.731 local terms energy: -112.622377 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -13.573 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: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -306.132806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.132806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.132806 (E_RNA) where: Base-Base interactions energy: -210.380 where: short stacking energy: -82.882 Base-Backbone interact. energy: -0.405 local terms energy: -95.348247 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -8.363 tors. eta vs tors. theta energy: -26.621 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: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -216.570540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.570540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.570540 (E_RNA) where: Base-Base interactions energy: -129.090 where: short stacking energy: -69.743 Base-Backbone interact. energy: -0.780 local terms energy: -86.700964 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -21.117 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -13.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -216.973581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.973581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.973581 (E_RNA) where: Base-Base interactions energy: -123.837 where: short stacking energy: -71.850 Base-Backbone interact. energy: -1.930 local terms energy: -91.206851 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -130.481811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.481811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.481811 (E_RNA) where: Base-Base interactions energy: -56.376 where: short stacking energy: -55.859 Base-Backbone interact. energy: -0.307 local terms energy: -73.798594 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -18.474 flat angles P-C4'-P energy: -4.145 tors. eta vs tors. theta energy: -7.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -142.483654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.483654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.483654 (E_RNA) where: Base-Base interactions energy: -62.994 where: short stacking energy: -48.875 Base-Backbone interact. energy: -1.342 local terms energy: -78.147928 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -13.372 flat angles P-C4'-P energy: -12.657 tors. eta vs tors. theta energy: -9.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -112.725982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.725982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.725982 (E_RNA) where: Base-Base interactions energy: -45.370 where: short stacking energy: -34.021 Base-Backbone interact. energy: -0.216 local terms energy: -67.139945 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -99.742176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.742176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.742176 (E_RNA) where: Base-Base interactions energy: -30.590 where: short stacking energy: -30.461 Base-Backbone interact. energy: 1.449 local terms energy: -70.601616 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -4.110 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -396.489070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.489070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.489070 (E_RNA) where: Base-Base interactions energy: -270.276 where: short stacking energy: -122.902 Base-Backbone interact. energy: -0.787 local terms energy: -125.426820 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -34.400 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: 2, replica: 2 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -377.718745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.718745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.718745 (E_RNA) where: Base-Base interactions energy: -251.017 where: short stacking energy: -112.891 Base-Backbone interact. energy: -1.058 local terms energy: -125.644050 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -37.430 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: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -380.627226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.627226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.627226 (E_RNA) where: Base-Base interactions energy: -266.431 where: short stacking energy: -119.288 Base-Backbone interact. energy: -0.216 local terms energy: -113.979812 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -26.025 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -337.590573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.590573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.590573 (E_RNA) where: Base-Base interactions energy: -226.582 where: short stacking energy: -96.493 Base-Backbone interact. energy: -0.348 local terms energy: -110.661189 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -228.322635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.322635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.322635 (E_RNA) where: Base-Base interactions energy: -136.395 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.235 local terms energy: -91.692808 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -16.718 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: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -236.793305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.793305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.793305 (E_RNA) where: Base-Base interactions energy: -154.844 where: short stacking energy: -75.119 Base-Backbone interact. energy: 0.986 local terms energy: -82.935716 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -18.821 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -9.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -169.193662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.193662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.193662 (E_RNA) where: Base-Base interactions energy: -97.882 where: short stacking energy: -56.051 Base-Backbone interact. energy: -0.063 local terms energy: -71.248123 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -17.459 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -3.540 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -127.667263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.667263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.667263 (E_RNA) where: Base-Base interactions energy: -64.849 where: short stacking energy: -56.932 Base-Backbone interact. energy: -0.112 local terms energy: -62.705625 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -5.022 tors. eta vs tors. theta energy: -2.809 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: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -118.399733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.399733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.399733 (E_RNA) where: Base-Base interactions energy: -37.673 where: short stacking energy: -29.769 Base-Backbone interact. energy: -0.024 local terms energy: -80.702691 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -7.876 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -106.585359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.585359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.585359 (E_RNA) where: Base-Base interactions energy: -26.918 where: short stacking energy: -24.089 Base-Backbone interact. energy: -0.875 local terms energy: -78.791892 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -12.846 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: 7 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -388.736229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.736229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.736229 (E_RNA) where: Base-Base interactions energy: -259.575 where: short stacking energy: -116.366 Base-Backbone interact. energy: -0.666 local terms energy: -128.495502 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -385.210281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.210281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.210281 (E_RNA) where: Base-Base interactions energy: -253.277 where: short stacking energy: -117.224 Base-Backbone interact. energy: -0.218 local terms energy: -131.714862 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -382.155030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.155030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.155030 (E_RNA) where: Base-Base interactions energy: -264.601 where: short stacking energy: -118.317 Base-Backbone interact. energy: -0.289 local terms energy: -117.264391 where: bonds (distance) C4'-P energy: -18.957 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -336.798765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.798765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.798765 (E_RNA) where: Base-Base interactions energy: -224.902 where: short stacking energy: -96.750 Base-Backbone interact. energy: -0.079 local terms energy: -111.817681 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -33.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -254.938057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.938057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.938057 (E_RNA) where: Base-Base interactions energy: -151.047 where: short stacking energy: -77.639 Base-Backbone interact. energy: -0.261 local terms energy: -103.630667 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -20.405 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: 72 Temperature: 1.150000 Total energy: -223.769963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.769963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.769963 (E_RNA) where: Base-Base interactions energy: -139.017 where: short stacking energy: -51.202 Base-Backbone interact. energy: -0.065 local terms energy: -84.687945 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -12.822 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: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -177.842125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.842125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.842125 (E_RNA) where: Base-Base interactions energy: -94.962 where: short stacking energy: -49.948 Base-Backbone interact. energy: -0.975 local terms energy: -81.904868 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -6.643 tors. eta vs tors. theta energy: -9.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -135.496921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.496921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.496921 (E_RNA) where: Base-Base interactions energy: -69.100 where: short stacking energy: -47.769 Base-Backbone interact. energy: 0.272 local terms energy: -66.668965 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -4.053 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: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -114.143538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.143538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.143538 (E_RNA) where: Base-Base interactions energy: -50.558 where: short stacking energy: -44.513 Base-Backbone interact. energy: -0.229 local terms energy: -63.356876 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -14.736 flat angles C4'-P-C4' energy: -14.288 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -0.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -107.503771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.503771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.503771 (E_RNA) where: Base-Base interactions energy: -37.406 where: short stacking energy: -29.980 Base-Backbone interact. energy: -0.393 local terms energy: -69.705175 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -14.975 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -384.303566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.303566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.303566 (E_RNA) where: Base-Base interactions energy: -260.740 where: short stacking energy: -119.066 Base-Backbone interact. energy: -0.487 local terms energy: -123.077041 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -33.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -382.768691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.768691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.768691 (E_RNA) where: Base-Base interactions energy: -260.797 where: short stacking energy: -117.811 Base-Backbone interact. energy: -0.018 local terms energy: -121.954172 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -32.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -383.188626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.188626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.188626 (E_RNA) where: Base-Base interactions energy: -262.473 where: short stacking energy: -119.814 Base-Backbone interact. energy: -0.242 local terms energy: -120.473448 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -21.574 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -326.439496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.439496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.439496 (E_RNA) where: Base-Base interactions energy: -210.344 where: short stacking energy: -94.578 Base-Backbone interact. energy: -0.094 local terms energy: -116.001405 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -13.255 tors. eta vs tors. theta energy: -28.092 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: 5, replica: 1 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -278.649570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.649570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.649570 (E_RNA) where: Base-Base interactions energy: -172.883 where: short stacking energy: -78.391 Base-Backbone interact. energy: -1.357 local terms energy: -104.409862 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -22.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -211.423138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.423138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.423138 (E_RNA) where: Base-Base interactions energy: -120.423 where: short stacking energy: -57.526 Base-Backbone interact. energy: 0.484 local terms energy: -91.484174 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -12.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -135.990458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.990458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.990458 (E_RNA) where: Base-Base interactions energy: -54.786 where: short stacking energy: -45.248 Base-Backbone interact. energy: -1.015 local terms energy: -80.189698 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -7.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -134.654340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.654340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.654340 (E_RNA) where: Base-Base interactions energy: -46.899 where: short stacking energy: -46.899 Base-Backbone interact. energy: -0.163 local terms energy: -87.592352 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -125.216724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.216724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.216724 (E_RNA) where: Base-Base interactions energy: -57.371 where: short stacking energy: -45.314 Base-Backbone interact. energy: -0.039 local terms energy: -67.806118 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -11.138 flat angles C4'-P-C4' energy: -18.825 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -2.270 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: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -99.587260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.587260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.587260 (E_RNA) where: Base-Base interactions energy: -29.238 where: short stacking energy: -28.323 Base-Backbone interact. energy: -0.793 local terms energy: -69.557038 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -16.731 flat angles C4'-P-C4' energy: -18.665 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -3.316 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: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -396.411131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.411131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.411131 (E_RNA) where: Base-Base interactions energy: -270.854 where: short stacking energy: -116.903 Base-Backbone interact. energy: -0.469 local terms energy: -125.088917 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -36.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -376.963128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.963128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.963128 (E_RNA) where: Base-Base interactions energy: -263.140 where: short stacking energy: -117.093 Base-Backbone interact. energy: 1.231 local terms energy: -115.054311 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -30.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -380.789385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.789385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.789385 (E_RNA) where: Base-Base interactions energy: -262.401 where: short stacking energy: -116.278 Base-Backbone interact. energy: -0.151 local terms energy: -118.237701 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -16.550 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: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -319.160000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.160000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.160000 (E_RNA) where: Base-Base interactions energy: -210.980 where: short stacking energy: -96.620 Base-Backbone interact. energy: -0.069 local terms energy: -108.110814 where: bonds (distance) C4'-P energy: -18.262 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -28.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -269.002033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.002033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.002033 (E_RNA) where: Base-Base interactions energy: -176.485 where: short stacking energy: -92.912 Base-Backbone interact. energy: -0.044 local terms energy: -92.473094 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -16.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -196.932703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.932703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.932703 (E_RNA) where: Base-Base interactions energy: -111.754 where: short stacking energy: -72.178 Base-Backbone interact. energy: -0.308 local terms energy: -84.870342 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -19.730 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: 74 Temperature: 1.200000 Total energy: -129.689409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.689409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.689409 (E_RNA) where: Base-Base interactions energy: -50.493 where: short stacking energy: -33.287 Base-Backbone interact. energy: -1.382 local terms energy: -77.814181 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -19.665 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -11.099 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -120.644326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.644326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.644326 (E_RNA) where: Base-Base interactions energy: -42.428 where: short stacking energy: -40.589 Base-Backbone interact. energy: -0.969 local terms energy: -77.246884 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -16.072 flat angles C4'-P-C4' energy: -15.782 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -10.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -117.459607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.459607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.459607 (E_RNA) where: Base-Base interactions energy: -38.072 where: short stacking energy: -37.999 Base-Backbone interact. energy: 0.429 local terms energy: -79.816189 where: bonds (distance) C4'-P energy: -16.336 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -105.305105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.305105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.305105 (E_RNA) where: Base-Base interactions energy: -34.817 where: short stacking energy: -21.451 Base-Backbone interact. energy: -0.238 local terms energy: -70.250300 where: bonds (distance) C4'-P energy: -16.856 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -7.347 tors. eta vs tors. theta energy: 1.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -371.295833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.295833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.295833 (E_RNA) where: Base-Base interactions energy: -255.092 where: short stacking energy: -115.856 Base-Backbone interact. energy: -0.220 local terms energy: -115.984131 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -28.111 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -32.689 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: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -385.207440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.207440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.207440 (E_RNA) where: Base-Base interactions energy: -265.837 where: short stacking energy: -120.097 Base-Backbone interact. energy: -0.122 local terms energy: -119.248509 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -20.047 tors. eta vs tors. theta energy: -34.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -373.873942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.873942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.873942 (E_RNA) where: Base-Base interactions energy: -259.683 where: short stacking energy: -109.277 Base-Backbone interact. energy: -0.492 local terms energy: -113.698347 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -12.026 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: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -326.805040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.805040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.805040 (E_RNA) where: Base-Base interactions energy: -220.881 where: short stacking energy: -98.416 Base-Backbone interact. energy: -0.067 local terms energy: -105.857263 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -16.914 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -17.060 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: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -277.185654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.185654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.185654 (E_RNA) where: Base-Base interactions energy: -179.736 where: short stacking energy: -74.199 Base-Backbone interact. energy: -0.637 local terms energy: -96.812468 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -18.957 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -16.294 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -216.853472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.853472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.853472 (E_RNA) where: Base-Base interactions energy: -120.236 where: short stacking energy: -67.457 Base-Backbone interact. energy: 0.719 local terms energy: -97.336338 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -135.923504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.923504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.923504 (E_RNA) where: Base-Base interactions energy: -59.398 where: short stacking energy: -42.885 Base-Backbone interact. energy: -0.684 local terms energy: -75.842142 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -116.187148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.187148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.187148 (E_RNA) where: Base-Base interactions energy: -47.515 where: short stacking energy: -29.113 Base-Backbone interact. energy: -0.266 local terms energy: -68.406456 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -4.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -107.410408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.410408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.410408 (E_RNA) where: Base-Base interactions energy: -35.715 where: short stacking energy: -35.715 Base-Backbone interact. energy: -0.172 local terms energy: -71.523200 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -1.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -100.085716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.085716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.085716 (E_RNA) where: Base-Base interactions energy: -31.009 where: short stacking energy: -24.025 Base-Backbone interact. energy: -0.511 local terms energy: -68.565005 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -0.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -388.847471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.847471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.847471 (E_RNA) where: Base-Base interactions energy: -266.915 where: short stacking energy: -121.601 Base-Backbone interact. energy: -0.043 local terms energy: -121.889309 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -379.124419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.124419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.124419 (E_RNA) where: Base-Base interactions energy: -270.845 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.715 local terms energy: -107.564319 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: -35.679 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: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -347.122817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.122817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.122817 (E_RNA) where: Base-Base interactions energy: -226.800 where: short stacking energy: -102.507 Base-Backbone interact. energy: -0.001 local terms energy: -120.321655 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -18.004 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: 3 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -376.788989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.788989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.788989 (E_RNA) where: Base-Base interactions energy: -248.298 where: short stacking energy: -107.104 Base-Backbone interact. energy: -0.066 local terms energy: -128.425143 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -26.845 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -34.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -261.838193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.838193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.838193 (E_RNA) where: Base-Base interactions energy: -175.555 where: short stacking energy: -71.713 Base-Backbone interact. energy: -1.225 local terms energy: -85.057884 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -208.459767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.459767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.459767 (E_RNA) where: Base-Base interactions energy: -112.010 where: short stacking energy: -56.896 Base-Backbone interact. energy: 0.098 local terms energy: -96.547131 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -19.806 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -126.411309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.411309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.411309 (E_RNA) where: Base-Base interactions energy: -54.697 where: short stacking energy: -52.473 Base-Backbone interact. energy: -0.079 local terms energy: -71.635103 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -3.917 tors. eta vs tors. theta energy: -8.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -126.601369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.601369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.601369 (E_RNA) where: Base-Base interactions energy: -41.492 where: short stacking energy: -32.770 Base-Backbone interact. energy: -0.219 local terms energy: -84.891215 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -117.396067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.396067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.396067 (E_RNA) where: Base-Base interactions energy: -31.994 where: short stacking energy: -31.559 Base-Backbone interact. energy: -0.086 local terms energy: -85.315655 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -5.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -110.386503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.386503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.386503 (E_RNA) where: Base-Base interactions energy: -39.757 where: short stacking energy: -30.086 Base-Backbone interact. energy: 2.419 local terms energy: -73.048012 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: 5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -397.179208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.179208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.179208 (E_RNA) where: Base-Base interactions energy: -271.714 where: short stacking energy: -128.714 Base-Backbone interact. energy: -0.617 local terms energy: -124.848279 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -342.692450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.692450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.692450 (E_RNA) where: Base-Base interactions energy: -230.490 where: short stacking energy: -104.621 Base-Backbone interact. energy: -0.189 local terms energy: -112.014359 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -30.175 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: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -370.547298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.547298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.547298 (E_RNA) where: Base-Base interactions energy: -256.174 where: short stacking energy: -108.653 Base-Backbone interact. energy: -0.252 local terms energy: -114.121149 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -10.963 tors. eta vs tors. theta energy: -34.423 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: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -367.969866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.969866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.969866 (E_RNA) where: Base-Base interactions energy: -245.529 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.251 local terms energy: -122.190060 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -16.749 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: 5, replica: 1 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -241.094523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.094523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.094523 (E_RNA) where: Base-Base interactions energy: -142.227 where: short stacking energy: -68.645 Base-Backbone interact. energy: 0.329 local terms energy: -99.196578 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -17.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -197.294515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.294515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.294515 (E_RNA) where: Base-Base interactions energy: -115.902 where: short stacking energy: -60.618 Base-Backbone interact. energy: -0.327 local terms energy: -81.064967 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -12.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -139.553950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.553950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.553950 (E_RNA) where: Base-Base interactions energy: -52.448 where: short stacking energy: -44.473 Base-Backbone interact. energy: -0.237 local terms energy: -86.868688 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -16.152 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: 8, replica: 6 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -122.811357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.811357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.811357 (E_RNA) where: Base-Base interactions energy: -50.010 where: short stacking energy: -41.639 Base-Backbone interact. energy: -1.257 local terms energy: -71.544339 where: bonds (distance) C4'-P energy: -26.113 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -7.831 tors. eta vs tors. theta energy: -4.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -110.351345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.351345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.351345 (E_RNA) where: Base-Base interactions energy: -43.960 where: short stacking energy: -33.012 Base-Backbone interact. energy: -0.387 local terms energy: -66.004448 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -14.759 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -12.040 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: 10 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -113.671693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.671693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.671693 (E_RNA) where: Base-Base interactions energy: -39.941 where: short stacking energy: -33.388 Base-Backbone interact. energy: -0.448 local terms energy: -73.283562 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -18.462 flat angles C4'-P-C4' energy: -16.213 flat angles P-C4'-P energy: -11.706 tors. eta vs tors. theta energy: -10.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -383.454003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.454003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.454003 (E_RNA) where: Base-Base interactions energy: -255.682 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.555 local terms energy: -127.216880 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -34.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -338.687667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.687667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.687667 (E_RNA) where: Base-Base interactions energy: -222.320 where: short stacking energy: -97.100 Base-Backbone interact. energy: -0.785 local terms energy: -115.583223 where: bonds (distance) C4'-P energy: -23.960 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -27.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -376.157848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.157848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.157848 (E_RNA) where: Base-Base interactions energy: -253.369 where: short stacking energy: -111.784 Base-Backbone interact. energy: -0.123 local terms energy: -122.665830 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -368.109454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.109454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.109454 (E_RNA) where: Base-Base interactions energy: -250.856 where: short stacking energy: -104.802 Base-Backbone interact. energy: -0.000 local terms energy: -117.252529 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -17.660 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: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -253.068250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.068250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.068250 (E_RNA) where: Base-Base interactions energy: -159.285 where: short stacking energy: -68.678 Base-Backbone interact. energy: -0.458 local terms energy: -93.325404 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -6.799 tors. eta vs tors. theta energy: -20.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -245.757292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.757292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.757292 (E_RNA) where: Base-Base interactions energy: -138.008 where: short stacking energy: -84.537 Base-Backbone interact. energy: -0.044 local terms energy: -107.704830 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -19.889 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -30.611 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: 6 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -137.583699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.583699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.583699 (E_RNA) where: Base-Base interactions energy: -61.325 where: short stacking energy: -56.626 Base-Backbone interact. energy: -0.141 local terms energy: -76.117613 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -8.761 tors. eta vs tors. theta energy: -8.671 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: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -126.856552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.856552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.856552 (E_RNA) where: Base-Base interactions energy: -42.090 where: short stacking energy: -38.219 Base-Backbone interact. energy: -0.052 local terms energy: -84.714996 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -5.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -112.770804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.770804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.770804 (E_RNA) where: Base-Base interactions energy: -33.730 where: short stacking energy: -32.009 Base-Backbone interact. energy: 0.683 local terms energy: -79.723568 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: 1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -113.550221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.550221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.550221 (E_RNA) where: Base-Base interactions energy: -45.538 where: short stacking energy: -38.992 Base-Backbone interact. energy: -0.311 local terms energy: -67.701069 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -16.499 flat angles P-C4'-P energy: -11.728 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: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -392.607808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.607808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.607808 (E_RNA) where: Base-Base interactions energy: -271.022 where: short stacking energy: -117.518 Base-Backbone interact. energy: -0.024 local terms energy: -121.562216 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -17.210 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: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -392.721735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.721735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.721735 (E_RNA) where: Base-Base interactions energy: -260.445 where: short stacking energy: -118.851 Base-Backbone interact. energy: -0.018 local terms energy: -132.258616 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -337.795803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.795803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.795803 (E_RNA) where: Base-Base interactions energy: -232.072 where: short stacking energy: -101.995 Base-Backbone interact. energy: -0.520 local terms energy: -105.203578 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -16.853 flat angles C4'-P-C4' energy: -21.585 flat angles P-C4'-P energy: -16.653 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: 4, replica: 3 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -380.070266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.070266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.070266 (E_RNA) where: Base-Base interactions energy: -261.451 where: short stacking energy: -118.334 Base-Backbone interact. energy: -0.018 local terms energy: -118.601380 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -39.562 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: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -259.570063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.570063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.570063 (E_RNA) where: Base-Base interactions energy: -163.948 where: short stacking energy: -76.447 Base-Backbone interact. energy: 1.125 local terms energy: -96.746764 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -22.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -205.136275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.136275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.136275 (E_RNA) where: Base-Base interactions energy: -123.780 where: short stacking energy: -60.413 Base-Backbone interact. energy: 0.327 local terms energy: -81.683372 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -6.743 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: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -129.326160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.326160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.326160 (E_RNA) where: Base-Base interactions energy: -51.193 where: short stacking energy: -46.500 Base-Backbone interact. energy: 0.575 local terms energy: -78.708225 where: bonds (distance) C4'-P energy: -13.080 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -20.148 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -5.427 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: 4 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -122.052542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.052542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.052542 (E_RNA) where: Base-Base interactions energy: -44.706 where: short stacking energy: -44.706 Base-Backbone interact. energy: -0.300 local terms energy: -77.045828 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: 4.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -120.974346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.974346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.974346 (E_RNA) where: Base-Base interactions energy: -58.716 where: short stacking energy: -34.365 Base-Backbone interact. energy: -1.340 local terms energy: -60.918517 where: bonds (distance) C4'-P energy: -10.348 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -100.694193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.694193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.694193 (E_RNA) where: Base-Base interactions energy: -38.848 where: short stacking energy: -32.169 Base-Backbone interact. energy: -0.218 local terms energy: -61.628661 where: bonds (distance) C4'-P energy: -15.493 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: 2.590 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: 7 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -398.409586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.409586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.409586 (E_RNA) where: Base-Base interactions energy: -277.147 where: short stacking energy: -124.843 Base-Backbone interact. energy: -0.176 local terms energy: -121.086895 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -33.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -384.347952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.347952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.347952 (E_RNA) where: Base-Base interactions energy: -256.723 where: short stacking energy: -109.958 Base-Backbone interact. energy: 1.649 local terms energy: -129.273842 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -27.619 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -31.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -384.340480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.340480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.340480 (E_RNA) where: Base-Base interactions energy: -262.149 where: short stacking energy: -123.913 Base-Backbone interact. energy: -0.002 local terms energy: -122.189499 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -38.043 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: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -313.528407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.528407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.528407 (E_RNA) where: Base-Base interactions energy: -204.476 where: short stacking energy: -89.901 Base-Backbone interact. energy: -0.513 local terms energy: -108.539251 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -30.149 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: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -254.562891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.562891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.562891 (E_RNA) where: Base-Base interactions energy: -158.692 where: short stacking energy: -71.425 Base-Backbone interact. energy: -0.090 local terms energy: -95.781062 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -15.236 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: 9 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -194.602054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.602054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.602054 (E_RNA) where: Base-Base interactions energy: -109.123 where: short stacking energy: -65.759 Base-Backbone interact. energy: -0.012 local terms energy: -85.466522 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -15.157 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -18.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -134.767058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.767058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.767058 (E_RNA) where: Base-Base interactions energy: -57.317 where: short stacking energy: -43.650 Base-Backbone interact. energy: -0.221 local terms energy: -77.228956 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -4.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -110.321147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.321147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.321147 (E_RNA) where: Base-Base interactions energy: -39.446 where: short stacking energy: -39.338 Base-Backbone interact. energy: -0.260 local terms energy: -70.615049 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -0.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -111.719957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.719957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.719957 (E_RNA) where: Base-Base interactions energy: -32.706 where: short stacking energy: -32.003 Base-Backbone interact. energy: -0.386 local terms energy: -78.628039 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -1.825 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: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -101.834990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.834990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.834990 (E_RNA) where: Base-Base interactions energy: -35.190 where: short stacking energy: -34.761 Base-Backbone interact. energy: -0.258 local terms energy: -66.387132 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -18.065 flat angles P-C4'-P energy: -2.025 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -386.589320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.589320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.589320 (E_RNA) where: Base-Base interactions energy: -264.468 where: short stacking energy: -118.009 Base-Backbone interact. energy: -0.059 local terms energy: -122.061543 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -384.350369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.350369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.350369 (E_RNA) where: Base-Base interactions energy: -258.551 where: short stacking energy: -115.836 Base-Backbone interact. energy: -0.297 local terms energy: -125.502111 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -374.680455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.680455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.680455 (E_RNA) where: Base-Base interactions energy: -255.549 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.028 local terms energy: -119.103339 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -18.027 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: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -313.134405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.134405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.134405 (E_RNA) where: Base-Base interactions energy: -214.734 where: short stacking energy: -82.792 Base-Backbone interact. energy: -0.613 local terms energy: -97.787439 where: bonds (distance) C4'-P energy: -19.715 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -21.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -241.303930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.303930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.303930 (E_RNA) where: Base-Base interactions energy: -147.063 where: short stacking energy: -75.793 Base-Backbone interact. energy: -0.676 local terms energy: -93.564868 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -198.506025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.506025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.506025 (E_RNA) where: Base-Base interactions energy: -101.522 where: short stacking energy: -58.455 Base-Backbone interact. energy: 0.390 local terms energy: -97.374347 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -15.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -119.026082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.026082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.026082 (E_RNA) where: Base-Base interactions energy: -51.515 where: short stacking energy: -38.236 Base-Backbone interact. energy: -0.814 local terms energy: -66.696690 where: bonds (distance) C4'-P energy: -16.537 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: 1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -113.277803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.277803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.277803 (E_RNA) where: Base-Base interactions energy: -32.156 where: short stacking energy: -32.156 Base-Backbone interact. energy: 1.603 local terms energy: -82.724750 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -128.449951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.449951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.449951 (E_RNA) where: Base-Base interactions energy: -57.038 where: short stacking energy: -37.987 Base-Backbone interact. energy: 0.683 local terms energy: -72.094778 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: 3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -103.250449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.250449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.250449 (E_RNA) where: Base-Base interactions energy: -47.247 where: short stacking energy: -40.410 Base-Backbone interact. energy: -0.448 local terms energy: -55.555574 where: bonds (distance) C4'-P energy: -11.819 bonds (distance) P-C4' energy: -14.986 flat angles C4'-P-C4' energy: -16.360 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: 1.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -396.189254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.189254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.189254 (E_RNA) where: Base-Base interactions energy: -262.409 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.702 local terms energy: -133.078180 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -389.400666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.400666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.400666 (E_RNA) where: Base-Base interactions energy: -263.595 where: short stacking energy: -121.650 Base-Backbone interact. energy: -0.095 local terms energy: -125.710755 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -384.158737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.158737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.158737 (E_RNA) where: Base-Base interactions energy: -256.965 where: short stacking energy: -109.837 Base-Backbone interact. energy: -0.591 local terms energy: -126.602870 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -20.277 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: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -317.579182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.579182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.579182 (E_RNA) where: Base-Base interactions energy: -218.076 where: short stacking energy: -96.943 Base-Backbone interact. energy: -0.301 local terms energy: -99.201688 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -13.076 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: 5, replica: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -215.795229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.795229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.795229 (E_RNA) where: Base-Base interactions energy: -130.345 where: short stacking energy: -67.275 Base-Backbone interact. energy: -0.016 local terms energy: -85.434909 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -14.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -240.291818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.291818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.291818 (E_RNA) where: Base-Base interactions energy: -160.889 where: short stacking energy: -70.651 Base-Backbone interact. energy: 0.775 local terms energy: -80.177233 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -15.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -132.769438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.769438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.769438 (E_RNA) where: Base-Base interactions energy: -50.669 where: short stacking energy: -43.435 Base-Backbone interact. energy: -0.213 local terms energy: -81.887512 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -19.196 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -150.921452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.921452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.921452 (E_RNA) where: Base-Base interactions energy: -84.772 where: short stacking energy: -50.482 Base-Backbone interact. energy: -1.167 local terms energy: -64.982171 where: bonds (distance) C4'-P energy: -14.666 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -16.854 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -3.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -120.855447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.855447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.855447 (E_RNA) where: Base-Base interactions energy: -44.038 where: short stacking energy: -39.299 Base-Backbone interact. energy: -0.546 local terms energy: -76.271570 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -11.109 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: 10, replica: 6 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -107.630213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.630213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.630213 (E_RNA) where: Base-Base interactions energy: -36.549 where: short stacking energy: -34.453 Base-Backbone interact. energy: 0.258 local terms energy: -71.338793 where: bonds (distance) C4'-P energy: -19.642 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: 1.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -400.365110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.365110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.365110 (E_RNA) where: Base-Base interactions energy: -270.872 where: short stacking energy: -125.350 Base-Backbone interact. energy: -0.018 local terms energy: -129.475781 where: bonds (distance) C4'-P energy: -23.412 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -381.275361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.275361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.275361 (E_RNA) where: Base-Base interactions energy: -259.566 where: short stacking energy: -118.866 Base-Backbone interact. energy: -0.004 local terms energy: -121.706013 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -377.734749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.734749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.734749 (E_RNA) where: Base-Base interactions energy: -255.080 where: short stacking energy: -117.911 Base-Backbone interact. energy: -0.176 local terms energy: -122.478830 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -322.916655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.916655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.916655 (E_RNA) where: Base-Base interactions energy: -217.627 where: short stacking energy: -91.986 Base-Backbone interact. energy: -0.250 local terms energy: -105.040125 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -26.229 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: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -248.024707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.024707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.024707 (E_RNA) where: Base-Base interactions energy: -146.520 where: short stacking energy: -74.829 Base-Backbone interact. energy: -0.846 local terms energy: -100.658232 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -10.783 tors. eta vs tors. theta energy: -20.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -253.950820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.950820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.950820 (E_RNA) where: Base-Base interactions energy: -154.325 where: short stacking energy: -83.657 Base-Backbone interact. energy: -0.301 local terms energy: -99.324983 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -17.169 tors. eta vs tors. theta energy: -19.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -133.784603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.784603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.784603 (E_RNA) where: Base-Base interactions energy: -65.430 where: short stacking energy: -42.674 Base-Backbone interact. energy: 0.154 local terms energy: -68.508486 where: bonds (distance) C4'-P energy: -14.067 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -4.274 tors. eta vs tors. theta energy: -10.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -106.487205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.487205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.487205 (E_RNA) where: Base-Base interactions energy: -38.521 where: short stacking energy: -38.408 Base-Backbone interact. energy: -0.405 local terms energy: -67.561692 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -18.089 flat angles P-C4'-P energy: -13.399 tors. eta vs tors. theta energy: 2.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -118.649249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.649249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.649249 (E_RNA) where: Base-Base interactions energy: -43.599 where: short stacking energy: -42.955 Base-Backbone interact. energy: -0.136 local terms energy: -74.914018 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -3.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -100.072704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.072704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.072704 (E_RNA) where: Base-Base interactions energy: -43.171 where: short stacking energy: -30.473 Base-Backbone interact. energy: -0.248 local terms energy: -56.653849 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -6.735 tors. eta vs tors. theta energy: 9.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -389.772193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.772193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.772193 (E_RNA) where: Base-Base interactions energy: -266.711 where: short stacking energy: -120.017 Base-Backbone interact. energy: -0.068 local terms energy: -122.993523 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -22.676 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: 7 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -367.921029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.921029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.921029 (E_RNA) where: Base-Base interactions energy: -248.102 where: short stacking energy: -101.298 Base-Backbone interact. energy: -0.014 local terms energy: -119.804680 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -375.104385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.104385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.104385 (E_RNA) where: Base-Base interactions energy: -258.561 where: short stacking energy: -112.879 Base-Backbone interact. energy: -0.345 local terms energy: -116.198464 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.590 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: 4, replica: 5 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -338.938437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.938437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.938437 (E_RNA) where: Base-Base interactions energy: -226.408 where: short stacking energy: -93.830 Base-Backbone interact. energy: -0.006 local terms energy: -112.524859 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -18.700 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -24.841 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: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -269.925713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.925713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.925713 (E_RNA) where: Base-Base interactions energy: -168.137 where: short stacking energy: -80.325 Base-Backbone interact. energy: -0.638 local terms energy: -101.150177 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -19.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -223.033239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.033239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.033239 (E_RNA) where: Base-Base interactions energy: -125.476 where: short stacking energy: -66.619 Base-Backbone interact. energy: -0.325 local terms energy: -97.232703 where: bonds (distance) C4'-P energy: -20.772 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -14.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -130.014830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.014830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.014830 (E_RNA) where: Base-Base interactions energy: -51.513 where: short stacking energy: -40.758 Base-Backbone interact. energy: -0.142 local terms energy: -78.360698 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -120.394602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.394602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.394602 (E_RNA) where: Base-Base interactions energy: -47.072 where: short stacking energy: -36.126 Base-Backbone interact. energy: 0.320 local terms energy: -73.643150 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -120.852021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.852021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.852021 (E_RNA) where: Base-Base interactions energy: -46.483 where: short stacking energy: -46.636 Base-Backbone interact. energy: 1.149 local terms energy: -75.517949 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -3.777 tors. eta vs tors. theta energy: -4.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -104.933932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.933932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.933932 (E_RNA) where: Base-Base interactions energy: -28.993 where: short stacking energy: -28.401 Base-Backbone interact. energy: 0.913 local terms energy: -76.854441 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -17.478 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: -2.668 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: 2 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -395.376757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.376757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.376757 (E_RNA) where: Base-Base interactions energy: -265.463 where: short stacking energy: -120.851 Base-Backbone interact. energy: -0.171 local terms energy: -129.742684 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -18.339 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: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -385.430350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.430350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.430350 (E_RNA) where: Base-Base interactions energy: -262.753 where: short stacking energy: -117.863 Base-Backbone interact. energy: -0.455 local terms energy: -122.221980 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -34.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -379.612106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.612106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.612106 (E_RNA) where: Base-Base interactions energy: -261.761 where: short stacking energy: -117.952 Base-Backbone interact. energy: -0.062 local terms energy: -117.789869 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -17.195 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -263.586391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.586391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.586391 (E_RNA) where: Base-Base interactions energy: -157.279 where: short stacking energy: -72.608 Base-Backbone interact. energy: -0.385 local terms energy: -105.922097 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -9.513 tors. eta vs tors. theta energy: -22.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -319.122920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.122920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.122920 (E_RNA) where: Base-Base interactions energy: -203.968 where: short stacking energy: -85.257 Base-Backbone interact. energy: -1.812 local terms energy: -113.342961 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -27.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -229.931569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.931569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.931569 (E_RNA) where: Base-Base interactions energy: -134.051 where: short stacking energy: -71.916 Base-Backbone interact. energy: -0.974 local terms energy: -94.906675 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -126.043349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.043349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.043349 (E_RNA) where: Base-Base interactions energy: -57.559 where: short stacking energy: -51.549 Base-Backbone interact. energy: 3.727 local terms energy: -72.212182 where: bonds (distance) C4'-P energy: -15.543 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: -6.153 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: 85 Temperature: 1.250000 Total energy: -124.009605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.009605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.009605 (E_RNA) where: Base-Base interactions energy: -40.024 where: short stacking energy: -32.780 Base-Backbone interact. energy: 0.451 local terms energy: -84.436008 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -1.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -113.721976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.721976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.721976 (E_RNA) where: Base-Base interactions energy: -50.024 where: short stacking energy: -40.804 Base-Backbone interact. energy: -0.873 local terms energy: -62.825169 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -15.192 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: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -108.234382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.234382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.234382 (E_RNA) where: Base-Base interactions energy: -39.456 where: short stacking energy: -28.235 Base-Backbone interact. energy: -0.330 local terms energy: -68.448204 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -2.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -394.476445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.476445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.476445 (E_RNA) where: Base-Base interactions energy: -277.466 where: short stacking energy: -129.128 Base-Backbone interact. energy: -0.000 local terms energy: -117.010419 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -16.361 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -34.839 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: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -382.145293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.145293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.145293 (E_RNA) where: Base-Base interactions energy: -259.757 where: short stacking energy: -113.371 Base-Backbone interact. energy: -0.115 local terms energy: -122.272960 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -34.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -381.585477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.585477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.585477 (E_RNA) where: Base-Base interactions energy: -259.401 where: short stacking energy: -118.839 Base-Backbone interact. energy: -0.568 local terms energy: -121.615878 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -16.435 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: 4, replica: 1 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -273.724238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.724238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.724238 (E_RNA) where: Base-Base interactions energy: -172.419 where: short stacking energy: -90.524 Base-Backbone interact. energy: -1.672 local terms energy: -99.632660 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -21.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -307.057975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.057975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.057975 (E_RNA) where: Base-Base interactions energy: -211.547 where: short stacking energy: -88.758 Base-Backbone interact. energy: 1.217 local terms energy: -96.728096 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -28.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -208.374246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.374246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.374246 (E_RNA) where: Base-Base interactions energy: -122.744 where: short stacking energy: -58.011 Base-Backbone interact. energy: -0.516 local terms energy: -85.114796 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -1.944 tors. eta vs tors. theta energy: -18.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -135.139226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.139226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.139226 (E_RNA) where: Base-Base interactions energy: -54.080 where: short stacking energy: -42.049 Base-Backbone interact. energy: -0.231 local terms energy: -80.828478 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -11.414 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -6.145 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: 8, replica: 10 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -121.026837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.026837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.026837 (E_RNA) where: Base-Base interactions energy: -43.015 where: short stacking energy: -34.394 Base-Backbone interact. energy: -0.757 local terms energy: -77.255140 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -1.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -121.764030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.764030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.764030 (E_RNA) where: Base-Base interactions energy: -44.612 where: short stacking energy: -41.974 Base-Backbone interact. energy: -0.259 local terms energy: -76.893252 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -14.299 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -7.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -109.991908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.991908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.991908 (E_RNA) where: Base-Base interactions energy: -32.826 where: short stacking energy: -32.826 Base-Backbone interact. energy: -0.171 local terms energy: -76.995354 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -12.921 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -394.063849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.063849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.063849 (E_RNA) where: Base-Base interactions energy: -267.248 where: short stacking energy: -118.945 Base-Backbone interact. energy: -0.081 local terms energy: -126.735242 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -20.023 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -382.169811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.169811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.169811 (E_RNA) where: Base-Base interactions energy: -252.184 where: short stacking energy: -116.069 Base-Backbone interact. energy: -0.709 local terms energy: -129.276860 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -376.834029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.834029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.834029 (E_RNA) where: Base-Base interactions energy: -255.870 where: short stacking energy: -113.348 Base-Backbone interact. energy: -0.063 local terms energy: -120.901340 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -323.636725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.636725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.636725 (E_RNA) where: Base-Base interactions energy: -215.704 where: short stacking energy: -98.062 Base-Backbone interact. energy: 0.175 local terms energy: -108.107627 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -31.229 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: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -268.344140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.344140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.344140 (E_RNA) where: Base-Base interactions energy: -172.025 where: short stacking energy: -96.944 Base-Backbone interact. energy: -0.111 local terms energy: -96.208335 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -24.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -238.485219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.485219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.485219 (E_RNA) where: Base-Base interactions energy: -141.923 where: short stacking energy: -87.799 Base-Backbone interact. energy: -0.581 local terms energy: -95.981519 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -127.583129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.583129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.583129 (E_RNA) where: Base-Base interactions energy: -39.143 where: short stacking energy: -39.143 Base-Backbone interact. energy: -0.246 local terms energy: -88.193945 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -24.962 flat angles C4'-P-C4' energy: -20.251 flat angles P-C4'-P energy: -11.967 tors. eta vs tors. theta energy: -8.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -136.309699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.309699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.309699 (E_RNA) where: Base-Base interactions energy: -61.110 where: short stacking energy: -33.268 Base-Backbone interact. energy: 4.157 local terms energy: -79.357250 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -10.210 tors. eta vs tors. theta energy: 2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -111.916817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.916817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.916817 (E_RNA) where: Base-Base interactions energy: -46.801 where: short stacking energy: -41.516 Base-Backbone interact. energy: 0.814 local terms energy: -65.929802 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -8.838 flat angles P-C4'-P energy: -8.213 tors. eta vs tors. theta energy: -4.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -114.802110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.802110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.802110 (E_RNA) where: Base-Base interactions energy: -45.154 where: short stacking energy: -39.385 Base-Backbone interact. energy: -0.622 local terms energy: -69.025847 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -14.172 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -398.174198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.174198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.174198 (E_RNA) where: Base-Base interactions energy: -271.690 where: short stacking energy: -122.270 Base-Backbone interact. energy: -0.018 local terms energy: -126.466969 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -31.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -387.857725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.857725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.857725 (E_RNA) where: Base-Base interactions energy: -274.664 where: short stacking energy: -123.445 Base-Backbone interact. energy: 0.707 local terms energy: -113.900593 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -35.927 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: 2 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -379.141502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.141502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.141502 (E_RNA) where: Base-Base interactions energy: -250.433 where: short stacking energy: -113.312 Base-Backbone interact. energy: -0.672 local terms energy: -128.036476 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -25.689 flat angles P-C4'-P energy: -16.470 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -359.208235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.208235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.208235 (E_RNA) where: Base-Base interactions energy: -234.672 where: short stacking energy: -103.251 Base-Backbone interact. energy: -0.583 local terms energy: -123.952890 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -15.902 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: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -259.514043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.514043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.514043 (E_RNA) where: Base-Base interactions energy: -168.140 where: short stacking energy: -75.947 Base-Backbone interact. energy: -0.763 local terms energy: -90.610541 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -15.518 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: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -222.093678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.093678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.093678 (E_RNA) where: Base-Base interactions energy: -131.249 where: short stacking energy: -76.025 Base-Backbone interact. energy: -0.006 local terms energy: -90.838689 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -25.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -151.244446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.244446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.244446 (E_RNA) where: Base-Base interactions energy: -64.513 where: short stacking energy: -52.457 Base-Backbone interact. energy: 0.483 local terms energy: -87.214220 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -113.263686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.263686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.263686 (E_RNA) where: Base-Base interactions energy: -40.924 where: short stacking energy: -38.969 Base-Backbone interact. energy: -0.486 local terms energy: -71.854114 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -16.184 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -7.206 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: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -116.529668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.529668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.529668 (E_RNA) where: Base-Base interactions energy: -42.525 where: short stacking energy: -32.829 Base-Backbone interact. energy: -0.571 local terms energy: -73.433536 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -5.736 tors. eta vs tors. theta energy: -1.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -114.237728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.237728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.237728 (E_RNA) where: Base-Base interactions energy: -50.960 where: short stacking energy: -42.601 Base-Backbone interact. energy: -1.209 local terms energy: -62.068774 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -0.537 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: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -395.002390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.002390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.002390 (E_RNA) where: Base-Base interactions energy: -269.553 where: short stacking energy: -124.553 Base-Backbone interact. energy: -0.025 local terms energy: -125.424084 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -376.361074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.361074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.361074 (E_RNA) where: Base-Base interactions energy: -261.460 where: short stacking energy: -115.807 Base-Backbone interact. energy: -0.004 local terms energy: -114.896874 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -35.240 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -380.555791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.555791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.555791 (E_RNA) where: Base-Base interactions energy: -247.521 where: short stacking energy: -109.992 Base-Backbone interact. energy: -0.239 local terms energy: -132.795235 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -35.559 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: 89 Temperature: 1.050000 Total energy: -348.423080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.423080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.423080 (E_RNA) where: Base-Base interactions energy: -235.737 where: short stacking energy: -102.932 Base-Backbone interact. energy: -0.011 local terms energy: -112.675079 where: bonds (distance) C4'-P energy: -14.754 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -11.323 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: 5, replica: 1 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -264.344004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.344004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.344004 (E_RNA) where: Base-Base interactions energy: -163.761 where: short stacking energy: -71.656 Base-Backbone interact. energy: 0.017 local terms energy: -100.600105 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -19.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -224.548410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.548410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.548410 (E_RNA) where: Base-Base interactions energy: -128.982 where: short stacking energy: -68.839 Base-Backbone interact. energy: -0.119 local terms energy: -95.447254 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -20.333 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -16.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -164.985876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.985876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.985876 (E_RNA) where: Base-Base interactions energy: -89.824 where: short stacking energy: -42.179 Base-Backbone interact. energy: 0.723 local terms energy: -75.884323 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -1.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -132.747659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.747659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.747659 (E_RNA) where: Base-Base interactions energy: -53.624 where: short stacking energy: -45.066 Base-Backbone interact. energy: -0.016 local terms energy: -79.107673 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -13.013 tors. eta vs tors. theta energy: -4.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -111.067086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.067086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.067086 (E_RNA) where: Base-Base interactions energy: -40.238 where: short stacking energy: -40.238 Base-Backbone interact. energy: -0.160 local terms energy: -70.669439 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -11.649 tors. eta vs tors. theta energy: -3.743 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: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -107.826127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.826127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.826127 (E_RNA) where: Base-Base interactions energy: -50.096 where: short stacking energy: -34.991 Base-Backbone interact. energy: -0.500 local terms energy: -57.230554 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -6.199 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: 4.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -384.732911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.732911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.732911 (E_RNA) where: Base-Base interactions energy: -259.242 where: short stacking energy: -114.914 Base-Backbone interact. energy: -0.277 local terms energy: -125.214113 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -383.879620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.879620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.879620 (E_RNA) where: Base-Base interactions energy: -266.327 where: short stacking energy: -111.796 Base-Backbone interact. energy: 0.236 local terms energy: -117.788628 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -385.327325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.327325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.327325 (E_RNA) where: Base-Base interactions energy: -260.125 where: short stacking energy: -113.305 Base-Backbone interact. energy: -0.513 local terms energy: -124.689290 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -343.049904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.049904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.049904 (E_RNA) where: Base-Base interactions energy: -240.077 where: short stacking energy: -99.341 Base-Backbone interact. energy: 0.034 local terms energy: -103.006917 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -9.459 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: 1 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -267.501208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.501208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.501208 (E_RNA) where: Base-Base interactions energy: -168.113 where: short stacking energy: -72.668 Base-Backbone interact. energy: -0.758 local terms energy: -98.630029 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -15.478 tors. eta vs tors. theta energy: -22.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -208.829374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.829374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.829374 (E_RNA) where: Base-Base interactions energy: -123.447 where: short stacking energy: -59.436 Base-Backbone interact. energy: -0.919 local terms energy: -84.463389 where: bonds (distance) C4'-P energy: -17.431 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -10.943 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: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -205.639305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.639305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.639305 (E_RNA) where: Base-Base interactions energy: -121.765 where: short stacking energy: -62.781 Base-Backbone interact. energy: -0.052 local terms energy: -83.822769 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -6.784 tors. eta vs tors. theta energy: -14.519 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: 4 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -155.305013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.305013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.305013 (E_RNA) where: Base-Base interactions energy: -76.808 where: short stacking energy: -43.243 Base-Backbone interact. energy: -0.576 local terms energy: -77.921709 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -13.570 flat angles P-C4'-P energy: -7.307 tors. eta vs tors. theta energy: -15.347 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: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -119.211846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.211846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.211846 (E_RNA) where: Base-Base interactions energy: -55.890 where: short stacking energy: -32.157 Base-Backbone interact. energy: -0.392 local terms energy: -62.929221 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: 4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -109.124485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.124485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.124485 (E_RNA) where: Base-Base interactions energy: -43.631 where: short stacking energy: -36.093 Base-Backbone interact. energy: -0.363 local terms energy: -65.130861 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -5.544 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -383.561501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.561501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.561501 (E_RNA) where: Base-Base interactions energy: -259.066 where: short stacking energy: -115.427 Base-Backbone interact. energy: -0.673 local terms energy: -123.821987 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -33.882 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: 2, replica: 2 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -386.797205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.797205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.797205 (E_RNA) where: Base-Base interactions energy: -267.679 where: short stacking energy: -127.768 Base-Backbone interact. energy: -0.025 local terms energy: -119.093798 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -378.863011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.863011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.863011 (E_RNA) where: Base-Base interactions energy: -250.296 where: short stacking energy: -113.332 Base-Backbone interact. energy: -0.226 local terms energy: -128.341494 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -28.372 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -34.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -343.811044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.811044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.811044 (E_RNA) where: Base-Base interactions energy: -236.769 where: short stacking energy: -102.295 Base-Backbone interact. energy: -0.170 local terms energy: -106.872336 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -19.776 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -30.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -236.155237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.155237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.155237 (E_RNA) where: Base-Base interactions energy: -138.243 where: short stacking energy: -75.134 Base-Backbone interact. energy: 0.039 local terms energy: -97.951157 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -181.804906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.804906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.804906 (E_RNA) where: Base-Base interactions energy: -100.495 where: short stacking energy: -52.525 Base-Backbone interact. energy: 0.045 local terms energy: -81.355294 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -6.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -191.808264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.808264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.808264 (E_RNA) where: Base-Base interactions energy: -94.048 where: short stacking energy: -59.171 Base-Backbone interact. energy: -0.229 local terms energy: -97.531037 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -9.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -194.894947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.894947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.894947 (E_RNA) where: Base-Base interactions energy: -110.806 where: short stacking energy: -66.265 Base-Backbone interact. energy: -0.035 local terms energy: -84.053513 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -9.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -103.656603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.656603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.656603 (E_RNA) where: Base-Base interactions energy: -41.443 where: short stacking energy: -32.369 Base-Backbone interact. energy: 0.529 local terms energy: -62.743270 where: bonds (distance) C4'-P energy: -16.706 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: 6.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -109.481778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.481778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.481778 (E_RNA) where: Base-Base interactions energy: -43.837 where: short stacking energy: -41.529 Base-Backbone interact. energy: -0.054 local terms energy: -65.590578 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -15.414 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -0.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -383.415839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.415839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.415839 (E_RNA) where: Base-Base interactions energy: -251.651 where: short stacking energy: -112.293 Base-Backbone interact. energy: -1.109 local terms energy: -130.655870 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -391.447991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.447991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.447991 (E_RNA) where: Base-Base interactions energy: -259.693 where: short stacking energy: -125.799 Base-Backbone interact. energy: -0.289 local terms energy: -131.466126 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -38.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -370.808976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.808976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.808976 (E_RNA) where: Base-Base interactions energy: -246.682 where: short stacking energy: -104.451 Base-Backbone interact. energy: -0.005 local terms energy: -124.122432 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -332.594899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.594899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.594899 (E_RNA) where: Base-Base interactions energy: -225.608 where: short stacking energy: -93.538 Base-Backbone interact. energy: -0.213 local terms energy: -106.774322 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -13.675 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -236.904053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.904053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.904053 (E_RNA) where: Base-Base interactions energy: -140.171 where: short stacking energy: -61.611 Base-Backbone interact. energy: -0.499 local terms energy: -96.233865 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -13.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -210.488403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.488403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.488403 (E_RNA) where: Base-Base interactions energy: -118.531 where: short stacking energy: -74.376 Base-Backbone interact. energy: -1.161 local terms energy: -90.796234 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -17.152 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: 4 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -204.582022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.582022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.582022 (E_RNA) where: Base-Base interactions energy: -108.477 where: short stacking energy: -66.504 Base-Backbone interact. energy: -0.015 local terms energy: -96.090944 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -181.878038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.878038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.878038 (E_RNA) where: Base-Base interactions energy: -105.450 where: short stacking energy: -52.799 Base-Backbone interact. energy: -0.170 local terms energy: -76.258159 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -5.571 tors. eta vs tors. theta energy: -10.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -117.927582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.927582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.927582 (E_RNA) where: Base-Base interactions energy: -48.267 where: short stacking energy: -47.967 Base-Backbone interact. energy: -0.288 local terms energy: -69.372829 where: bonds (distance) C4'-P energy: -10.994 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -9.043 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: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -99.378194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.378194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.378194 (E_RNA) where: Base-Base interactions energy: -37.808 where: short stacking energy: -22.915 Base-Backbone interact. energy: -0.646 local terms energy: -60.924211 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: 5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -395.936920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.936920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.936920 (E_RNA) where: Base-Base interactions energy: -263.924 where: short stacking energy: -124.398 Base-Backbone interact. energy: -0.054 local terms energy: -131.958483 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -386.707825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.707825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.707825 (E_RNA) where: Base-Base interactions energy: -271.850 where: short stacking energy: -122.183 Base-Backbone interact. energy: -0.006 local terms energy: -114.852303 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -19.792 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: 3, replica: 7 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -365.829241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.829241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.829241 (E_RNA) where: Base-Base interactions energy: -245.506 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.088 local terms energy: -120.235267 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -20.077 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: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -331.209576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.209576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.209576 (E_RNA) where: Base-Base interactions energy: -222.788 where: short stacking energy: -90.003 Base-Backbone interact. energy: -0.001 local terms energy: -108.420002 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -27.691 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: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -227.942414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.942414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.942414 (E_RNA) where: Base-Base interactions energy: -136.744 where: short stacking energy: -57.097 Base-Backbone interact. energy: 0.021 local terms energy: -91.219403 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -13.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -223.446235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.446235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.446235 (E_RNA) where: Base-Base interactions energy: -133.815 where: short stacking energy: -65.546 Base-Backbone interact. energy: -0.177 local terms energy: -89.453903 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -16.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -205.236207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.236207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.236207 (E_RNA) where: Base-Base interactions energy: -129.891 where: short stacking energy: -65.090 Base-Backbone interact. energy: -1.394 local terms energy: -73.950699 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -10.143 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: 93 Temperature: 1.250000 Total energy: -115.488019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.488019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.488019 (E_RNA) where: Base-Base interactions energy: -51.361 where: short stacking energy: -45.919 Base-Backbone interact. energy: -0.304 local terms energy: -63.822500 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -8.937 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -127.442541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.442541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.442541 (E_RNA) where: Base-Base interactions energy: -50.446 where: short stacking energy: -24.746 Base-Backbone interact. energy: -1.452 local terms energy: -75.544196 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -12.178 tors. eta vs tors. theta energy: -3.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -113.125604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.125604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.125604 (E_RNA) where: Base-Base interactions energy: -45.953 where: short stacking energy: -40.289 Base-Backbone interact. energy: -0.914 local terms energy: -66.258338 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -12.733 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: 4.543 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: 94 Temperature: 0.900000 Total energy: -388.445765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.445765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.445765 (E_RNA) where: Base-Base interactions energy: -259.874 where: short stacking energy: -113.239 Base-Backbone interact. energy: -0.041 local terms energy: -128.531378 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -37.606 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: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -391.400095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.400095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.400095 (E_RNA) where: Base-Base interactions energy: -262.795 where: short stacking energy: -121.838 Base-Backbone interact. energy: -0.411 local terms energy: -128.193149 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -28.532 flat angles P-C4'-P energy: -14.026 tors. eta vs tors. theta energy: -39.246 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: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -376.065012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.065012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.065012 (E_RNA) where: Base-Base interactions energy: -259.356 where: short stacking energy: -114.210 Base-Backbone interact. energy: 0.023 local terms energy: -116.731827 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -16.263 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: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -324.208893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.208893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.208893 (E_RNA) where: Base-Base interactions energy: -219.256 where: short stacking energy: -82.169 Base-Backbone interact. energy: -0.908 local terms energy: -104.044553 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -20.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -268.699550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.699550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.699550 (E_RNA) where: Base-Base interactions energy: -172.852 where: short stacking energy: -74.567 Base-Backbone interact. energy: -0.875 local terms energy: -94.972184 where: bonds (distance) C4'-P energy: -13.361 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -23.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -234.306887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.306887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.306887 (E_RNA) where: Base-Base interactions energy: -151.587 where: short stacking energy: -63.210 Base-Backbone interact. energy: 0.247 local terms energy: -82.967691 where: bonds (distance) C4'-P energy: -14.682 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -11.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -199.600248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.600248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.600248 (E_RNA) where: Base-Base interactions energy: -128.752 where: short stacking energy: -60.037 Base-Backbone interact. energy: -0.050 local terms energy: -70.798755 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: -4.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -107.211872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.211872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.211872 (E_RNA) where: Base-Base interactions energy: -35.032 where: short stacking energy: -35.105 Base-Backbone interact. energy: -0.928 local terms energy: -71.251422 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -0.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -131.200033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.200033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.200033 (E_RNA) where: Base-Base interactions energy: -55.625 where: short stacking energy: -43.446 Base-Backbone interact. energy: 0.027 local terms energy: -75.602082 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -14.458 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -5.914 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: 94 Temperature: 1.350000 Total energy: -109.510661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.510661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.510661 (E_RNA) where: Base-Base interactions energy: -44.990 where: short stacking energy: -38.757 Base-Backbone interact. energy: -0.331 local terms energy: -64.189882 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -14.190 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: 2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -399.559591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.559591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.559591 (E_RNA) where: Base-Base interactions energy: -263.312 where: short stacking energy: -123.654 Base-Backbone interact. energy: -0.017 local terms energy: -136.230525 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -37.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -385.199577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.199577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.199577 (E_RNA) where: Base-Base interactions energy: -262.437 where: short stacking energy: -115.400 Base-Backbone interact. energy: -0.005 local terms energy: -122.757933 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -18.915 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -374.498743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.498743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.498743 (E_RNA) where: Base-Base interactions energy: -247.638 where: short stacking energy: -117.458 Base-Backbone interact. energy: -0.161 local terms energy: -126.699532 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -20.533 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: 4, replica: 5 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -321.376586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.376586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.376586 (E_RNA) where: Base-Base interactions energy: -220.419 where: short stacking energy: -90.058 Base-Backbone interact. energy: -0.440 local terms energy: -100.517236 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -24.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -288.739649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.739649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.739649 (E_RNA) where: Base-Base interactions energy: -183.744 where: short stacking energy: -87.163 Base-Backbone interact. energy: -0.031 local terms energy: -104.964929 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -19.933 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -238.617317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.617317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.617317 (E_RNA) where: Base-Base interactions energy: -143.838 where: short stacking energy: -80.341 Base-Backbone interact. energy: -0.447 local terms energy: -94.332474 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -14.166 tors. eta vs tors. theta energy: -18.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -188.348700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.348700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.348700 (E_RNA) where: Base-Base interactions energy: -104.754 where: short stacking energy: -66.196 Base-Backbone interact. energy: -0.077 local terms energy: -83.518357 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -12.489 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -11.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -177.566157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.566157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.566157 (E_RNA) where: Base-Base interactions energy: -96.223 where: short stacking energy: -59.289 Base-Backbone interact. energy: -0.749 local terms energy: -80.594366 where: bonds (distance) C4'-P energy: -16.263 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -12.069 tors. eta vs tors. theta energy: -9.260 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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -125.490917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.490917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.490917 (E_RNA) where: Base-Base interactions energy: -47.825 where: short stacking energy: -36.145 Base-Backbone interact. energy: 0.045 local terms energy: -77.710943 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -19.862 flat angles P-C4'-P energy: -9.656 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: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -117.282408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.282408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.282408 (E_RNA) where: Base-Base interactions energy: -39.346 where: short stacking energy: -35.260 Base-Backbone interact. energy: -0.107 local terms energy: -77.830113 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -7.891 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -388.361689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.361689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.361689 (E_RNA) where: Base-Base interactions energy: -261.640 where: short stacking energy: -110.426 Base-Backbone interact. energy: -0.003 local terms energy: -126.718846 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -389.712983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.712983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.712983 (E_RNA) where: Base-Base interactions energy: -267.380 where: short stacking energy: -115.727 Base-Backbone interact. energy: -0.002 local terms energy: -122.330483 where: bonds (distance) C4'-P energy: -19.153 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -34.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -374.383730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.383730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.383730 (E_RNA) where: Base-Base interactions energy: -254.640 where: short stacking energy: -114.553 Base-Backbone interact. energy: -0.002 local terms energy: -119.741541 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -15.536 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: 4, replica: 5 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -319.283285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.283285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.283285 (E_RNA) where: Base-Base interactions energy: -213.647 where: short stacking energy: -95.543 Base-Backbone interact. energy: -0.364 local terms energy: -105.273196 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -235.984209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.984209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.984209 (E_RNA) where: Base-Base interactions energy: -137.105 where: short stacking energy: -78.894 Base-Backbone interact. energy: -0.390 local terms energy: -98.489737 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -241.225351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.225351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.225351 (E_RNA) where: Base-Base interactions energy: -147.429 where: short stacking energy: -68.694 Base-Backbone interact. energy: -0.110 local terms energy: -93.685591 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -16.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -175.362528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.362528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.362528 (E_RNA) where: Base-Base interactions energy: -91.324 where: short stacking energy: -46.183 Base-Backbone interact. energy: -0.099 local terms energy: -83.939627 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -11.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -176.057865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.057865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.057865 (E_RNA) where: Base-Base interactions energy: -86.424 where: short stacking energy: -47.143 Base-Backbone interact. energy: 0.937 local terms energy: -90.571644 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -9.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -111.860133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.860133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.860133 (E_RNA) where: Base-Base interactions energy: -33.090 where: short stacking energy: -33.090 Base-Backbone interact. energy: -0.154 local terms energy: -78.616130 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -5.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -114.588692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.588692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.588692 (E_RNA) where: Base-Base interactions energy: -36.412 where: short stacking energy: -35.648 Base-Backbone interact. energy: -0.379 local terms energy: -77.797600 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -17.203 flat angles P-C4'-P energy: -17.003 tors. eta vs tors. theta energy: -4.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -390.686132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.686132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.686132 (E_RNA) where: Base-Base interactions energy: -266.953 where: short stacking energy: -116.763 Base-Backbone interact. energy: -0.739 local terms energy: -122.993966 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -21.914 flat angles P-C4'-P energy: -18.558 tors. eta vs tors. theta energy: -37.969 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: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -395.270292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.270292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.270292 (E_RNA) where: Base-Base interactions energy: -262.242 where: short stacking energy: -122.390 Base-Backbone interact. energy: -1.235 local terms energy: -131.793301 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -368.828707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.828707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.828707 (E_RNA) where: Base-Base interactions energy: -259.316 where: short stacking energy: -116.577 Base-Backbone interact. energy: -0.354 local terms energy: -109.158441 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -20.667 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -15.330 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: 4, replica: 5 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -328.191707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.191707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.191707 (E_RNA) where: Base-Base interactions energy: -218.020 where: short stacking energy: -93.855 Base-Backbone interact. energy: -0.784 local terms energy: -109.388512 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -27.806 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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -227.110136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.110136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.110136 (E_RNA) where: Base-Base interactions energy: -147.317 where: short stacking energy: -87.975 Base-Backbone interact. energy: 0.734 local terms energy: -80.527279 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -13.375 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -7.840 tors. eta vs tors. theta energy: -21.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -234.527098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.527098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.527098 (E_RNA) where: Base-Base interactions energy: -144.227 where: short stacking energy: -83.603 Base-Backbone interact. energy: -0.005 local terms energy: -90.294541 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -23.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -137.951143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.951143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.951143 (E_RNA) where: Base-Base interactions energy: -52.698 where: short stacking energy: -42.235 Base-Backbone interact. energy: -0.154 local terms energy: -85.099314 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -6.784 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: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -166.330869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.330869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.330869 (E_RNA) where: Base-Base interactions energy: -88.331 where: short stacking energy: -31.844 Base-Backbone interact. energy: -0.180 local terms energy: -77.819843 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -13.764 tors. eta vs tors. theta energy: -3.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -114.386277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.386277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.386277 (E_RNA) where: Base-Base interactions energy: -41.189 where: short stacking energy: -36.904 Base-Backbone interact. energy: -0.822 local terms energy: -72.375130 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: 0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -105.975644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.975644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.975644 (E_RNA) where: Base-Base interactions energy: -36.804 where: short stacking energy: -33.680 Base-Backbone interact. energy: -0.200 local terms energy: -68.971133 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -10.005 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -394.475732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.475732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.475732 (E_RNA) where: Base-Base interactions energy: -271.219 where: short stacking energy: -122.850 Base-Backbone interact. energy: -0.035 local terms energy: -123.222217 where: bonds (distance) C4'-P energy: -23.014 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -17.598 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: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -380.989558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.989558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.989558 (E_RNA) where: Base-Base interactions energy: -256.602 where: short stacking energy: -115.902 Base-Backbone interact. energy: -0.049 local terms energy: -124.337814 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -373.953296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.953296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.953296 (E_RNA) where: Base-Base interactions energy: -247.513 where: short stacking energy: -110.601 Base-Backbone interact. energy: -0.546 local terms energy: -125.894535 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -328.377057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.377057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.377057 (E_RNA) where: Base-Base interactions energy: -220.959 where: short stacking energy: -84.574 Base-Backbone interact. energy: -0.528 local terms energy: -106.890588 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -27.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -264.972168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.972168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.972168 (E_RNA) where: Base-Base interactions energy: -176.546 where: short stacking energy: -73.987 Base-Backbone interact. energy: -0.101 local terms energy: -88.325064 where: bonds (distance) C4'-P energy: -11.794 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: -26.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -212.647003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.647003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.647003 (E_RNA) where: Base-Base interactions energy: -127.549 where: short stacking energy: -70.018 Base-Backbone interact. energy: -0.007 local terms energy: -85.090969 where: bonds (distance) C4'-P energy: -12.199 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -13.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -134.208079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.208079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.208079 (E_RNA) where: Base-Base interactions energy: -49.273 where: short stacking energy: -43.210 Base-Backbone interact. energy: -0.252 local terms energy: -84.683559 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -128.632375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.632375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.632375 (E_RNA) where: Base-Base interactions energy: -49.072 where: short stacking energy: -42.140 Base-Backbone interact. energy: -1.243 local terms energy: -78.317095 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -0.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -112.129493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.129493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.129493 (E_RNA) where: Base-Base interactions energy: -39.912 where: short stacking energy: -36.298 Base-Backbone interact. energy: -0.335 local terms energy: -71.882230 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -13.613 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -1.473 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -105.210681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.210681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.210681 (E_RNA) where: Base-Base interactions energy: -35.594 where: short stacking energy: -35.594 Base-Backbone interact. energy: -0.236 local terms energy: -69.380544 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -9.170 tors. eta vs tors. theta energy: -3.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -393.737489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.737489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.737489 (E_RNA) where: Base-Base interactions energy: -268.495 where: short stacking energy: -123.393 Base-Backbone interact. energy: -0.157 local terms energy: -125.085833 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -40.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -381.146134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.146134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.146134 (E_RNA) where: Base-Base interactions energy: -254.932 where: short stacking energy: -123.199 Base-Backbone interact. energy: 0.344 local terms energy: -126.557831 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -384.171849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.171849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.171849 (E_RNA) where: Base-Base interactions energy: -265.187 where: short stacking energy: -117.395 Base-Backbone interact. energy: -0.306 local terms energy: -118.679481 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -36.338 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: 99 Temperature: 1.050000 Total energy: -333.831107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.831107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.831107 (E_RNA) where: Base-Base interactions energy: -221.092 where: short stacking energy: -98.784 Base-Backbone interact. energy: -0.009 local terms energy: -112.730205 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -15.434 tors. eta vs tors. theta energy: -28.904 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: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -268.356331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.356331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.356331 (E_RNA) where: Base-Base interactions energy: -174.808 where: short stacking energy: -88.762 Base-Backbone interact. energy: 0.666 local terms energy: -94.215007 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -21.000 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: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -215.989552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.989552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.989552 (E_RNA) where: Base-Base interactions energy: -130.538 where: short stacking energy: -74.656 Base-Backbone interact. energy: -0.454 local terms energy: -84.997699 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -14.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -128.686949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.686949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.686949 (E_RNA) where: Base-Base interactions energy: -48.061 where: short stacking energy: -46.173 Base-Backbone interact. energy: 0.385 local terms energy: -81.010483 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -10.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -128.369632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.369632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.369632 (E_RNA) where: Base-Base interactions energy: -59.413 where: short stacking energy: -41.713 Base-Backbone interact. energy: 0.152 local terms energy: -69.109185 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -11.710 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -0.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -116.566990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.566990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.566990 (E_RNA) where: Base-Base interactions energy: -53.933 where: short stacking energy: -39.273 Base-Backbone interact. energy: -0.601 local terms energy: -62.033313 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -17.235 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -0.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -116.108734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.108734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.108734 (E_RNA) where: Base-Base interactions energy: -36.868 where: short stacking energy: -28.976 Base-Backbone interact. energy: 4.935 local terms energy: -84.175807 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -7.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -393.368082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.368082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.368082 (E_RNA) where: Base-Base interactions energy: -268.500 where: short stacking energy: -123.796 Base-Backbone interact. energy: -0.035 local terms energy: -124.833296 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -384.274106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.274106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.274106 (E_RNA) where: Base-Base interactions energy: -261.403 where: short stacking energy: -117.035 Base-Backbone interact. energy: -1.273 local terms energy: -121.597920 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -20.032 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: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -377.791804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.791804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.791804 (E_RNA) where: Base-Base interactions energy: -253.475 where: short stacking energy: -108.121 Base-Backbone interact. energy: -0.477 local terms energy: -123.840598 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -32.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -333.312071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.312071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.312071 (E_RNA) where: Base-Base interactions energy: -233.963 where: short stacking energy: -91.172 Base-Backbone interact. energy: 0.151 local terms energy: -99.499840 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -19.615 flat angles P-C4'-P energy: -11.080 tors. eta vs tors. theta energy: -25.850 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: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -272.193087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.193087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.193087 (E_RNA) where: Base-Base interactions energy: -159.929 where: short stacking energy: -80.728 Base-Backbone interact. energy: -0.752 local terms energy: -111.511490 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -13.708 tors. eta vs tors. theta energy: -26.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -207.547484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.547484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.547484 (E_RNA) where: Base-Base interactions energy: -111.938 where: short stacking energy: -57.683 Base-Backbone interact. energy: -0.681 local terms energy: -94.927704 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -15.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -140.573744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.573744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.573744 (E_RNA) where: Base-Base interactions energy: -56.349 where: short stacking energy: -35.495 Base-Backbone interact. energy: -0.458 local terms energy: -83.767259 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -4.019 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: 100 Temperature: 1.250000 Total energy: -137.323406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.323406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.323406 (E_RNA) where: Base-Base interactions energy: -54.603 where: short stacking energy: -49.480 Base-Backbone interact. energy: 0.920 local terms energy: -83.640665 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -11.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -120.857980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.857980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.857980 (E_RNA) where: Base-Base interactions energy: -49.819 where: short stacking energy: -40.415 Base-Backbone interact. energy: 3.724 local terms energy: -74.762883 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: 0.705 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: 10 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -112.748105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.748105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.748105 (E_RNA) where: Base-Base interactions energy: -44.406 where: short stacking energy: -30.558 Base-Backbone interact. energy: -1.533 local terms energy: -66.809324 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -16.986 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -400.814057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.814057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.814057 (E_RNA) where: Base-Base interactions energy: -265.389 where: short stacking energy: -119.322 Base-Backbone interact. energy: -0.323 local terms energy: -135.102288 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -20.883 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: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -398.595694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.595694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.595694 (E_RNA) where: Base-Base interactions energy: -267.532 where: short stacking energy: -129.307 Base-Backbone interact. energy: -0.585 local terms energy: -130.479330 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -37.284 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: 7 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -376.425477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.425477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.425477 (E_RNA) where: Base-Base interactions energy: -258.586 where: short stacking energy: -104.790 Base-Backbone interact. energy: -0.346 local terms energy: -117.493509 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -308.068179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.068179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.068179 (E_RNA) where: Base-Base interactions energy: -203.637 where: short stacking energy: -81.550 Base-Backbone interact. energy: -0.172 local terms energy: -104.259928 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -22.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -242.851802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.851802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.851802 (E_RNA) where: Base-Base interactions energy: -143.468 where: short stacking energy: -84.730 Base-Backbone interact. energy: -0.268 local terms energy: -99.116054 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -16.681 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -20.451 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: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -135.905845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.905845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.905845 (E_RNA) where: Base-Base interactions energy: -47.257 where: short stacking energy: -40.089 Base-Backbone interact. energy: 0.531 local terms energy: -89.179119 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -8.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -202.883529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.883529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.883529 (E_RNA) where: Base-Base interactions energy: -123.297 where: short stacking energy: -68.829 Base-Backbone interact. energy: -1.856 local terms energy: -77.730824 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -12.377 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -11.968 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: 101 Temperature: 1.250000 Total energy: -110.804222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.804222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.804222 (E_RNA) where: Base-Base interactions energy: -47.692 where: short stacking energy: -27.772 Base-Backbone interact. energy: -0.604 local terms energy: -62.507802 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -21.665 flat angles P-C4'-P energy: -8.484 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: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -127.030728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.030728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.030728 (E_RNA) where: Base-Base interactions energy: -56.783 where: short stacking energy: -33.925 Base-Backbone interact. energy: -0.827 local terms energy: -69.420110 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -10.935 tors. eta vs tors. theta energy: -0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -115.903520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.903520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.903520 (E_RNA) where: Base-Base interactions energy: -43.933 where: short stacking energy: -40.577 Base-Backbone interact. energy: -0.694 local terms energy: -71.276452 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -16.573 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -5.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -399.331560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.331560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.331560 (E_RNA) where: Base-Base interactions energy: -263.281 where: short stacking energy: -119.113 Base-Backbone interact. energy: -0.934 local terms energy: -135.116096 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -28.158 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -39.608 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: 102 Temperature: 0.950000 Total energy: -382.107875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.107875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.107875 (E_RNA) where: Base-Base interactions energy: -259.185 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.000 local terms energy: -122.922266 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -388.955539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.955539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.955539 (E_RNA) where: Base-Base interactions energy: -262.749 where: short stacking energy: -117.597 Base-Backbone interact. energy: -0.074 local terms energy: -126.132366 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -33.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -317.467240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.467240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.467240 (E_RNA) where: Base-Base interactions energy: -215.112 where: short stacking energy: -100.907 Base-Backbone interact. energy: -0.007 local terms energy: -102.348201 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: -27.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -288.342400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.342400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.342400 (E_RNA) where: Base-Base interactions energy: -182.836 where: short stacking energy: -84.408 Base-Backbone interact. energy: -0.186 local terms energy: -105.320398 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -25.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -135.659186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.659186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.659186 (E_RNA) where: Base-Base interactions energy: -55.387 where: short stacking energy: -54.392 Base-Backbone interact. energy: -0.844 local terms energy: -79.428465 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -5.908 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: 7, replica: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -124.557045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.557045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.557045 (E_RNA) where: Base-Base interactions energy: -41.188 where: short stacking energy: -38.168 Base-Backbone interact. energy: -0.696 local terms energy: -82.673351 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -4.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -185.965968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.965968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.965968 (E_RNA) where: Base-Base interactions energy: -108.296 where: short stacking energy: -54.831 Base-Backbone interact. energy: -0.535 local terms energy: -77.134602 where: bonds (distance) C4'-P energy: -19.529 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -13.263 tors. eta vs tors. theta energy: 0.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -112.449693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.449693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.449693 (E_RNA) where: Base-Base interactions energy: -37.160 where: short stacking energy: -37.160 Base-Backbone interact. energy: -0.158 local terms energy: -75.131754 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -105.755283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.755283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.755283 (E_RNA) where: Base-Base interactions energy: -40.112 where: short stacking energy: -25.413 Base-Backbone interact. energy: 1.938 local terms energy: -67.581544 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -15.627 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: 4.030 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: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -395.977849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.977849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.977849 (E_RNA) where: Base-Base interactions energy: -272.242 where: short stacking energy: -120.593 Base-Backbone interact. energy: -1.716 local terms energy: -122.019425 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -25.074 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -13.069 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: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -374.821851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.821851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.821851 (E_RNA) where: Base-Base interactions energy: -254.850 where: short stacking energy: -120.717 Base-Backbone interact. energy: -1.317 local terms energy: -118.654656 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -32.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -372.292213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.292213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.292213 (E_RNA) where: Base-Base interactions energy: -253.268 where: short stacking energy: -111.017 Base-Backbone interact. energy: -0.094 local terms energy: -118.931181 where: bonds (distance) C4'-P energy: -16.329 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -32.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -313.653907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.653907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.653907 (E_RNA) where: Base-Base interactions energy: -204.118 where: short stacking energy: -84.985 Base-Backbone interact. energy: -0.035 local terms energy: -109.501463 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -29.983 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: 5, replica: 4 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -301.105058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.105058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.105058 (E_RNA) where: Base-Base interactions energy: -194.827 where: short stacking energy: -94.921 Base-Backbone interact. energy: -0.204 local terms energy: -106.073942 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -24.862 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: 6 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -145.159791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.159791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.159791 (E_RNA) where: Base-Base interactions energy: -60.545 where: short stacking energy: -60.545 Base-Backbone interact. energy: -0.306 local terms energy: -84.309327 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -8.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -139.998855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.998855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.998855 (E_RNA) where: Base-Base interactions energy: -58.809 where: short stacking energy: -39.779 Base-Backbone interact. energy: 0.112 local terms energy: -81.302352 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -8.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -181.868062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.868062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.868062 (E_RNA) where: Base-Base interactions energy: -106.427 where: short stacking energy: -66.363 Base-Backbone interact. energy: -0.445 local terms energy: -74.996178 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -13.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -111.880238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.880238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.880238 (E_RNA) where: Base-Base interactions energy: -31.349 where: short stacking energy: -28.516 Base-Backbone interact. energy: -0.177 local terms energy: -80.354566 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -13.928 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -1.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -117.167170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.167170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.167170 (E_RNA) where: Base-Base interactions energy: -36.238 where: short stacking energy: -31.220 Base-Backbone interact. energy: -0.274 local terms energy: -80.655593 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -394.298381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.298381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.298381 (E_RNA) where: Base-Base interactions energy: -264.058 where: short stacking energy: -112.706 Base-Backbone interact. energy: -0.042 local terms energy: -130.198968 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -34.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -381.300787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.300787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.300787 (E_RNA) where: Base-Base interactions energy: -248.785 where: short stacking energy: -100.250 Base-Backbone interact. energy: -0.023 local terms energy: -132.491995 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -343.986288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.986288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.986288 (E_RNA) where: Base-Base interactions energy: -231.235 where: short stacking energy: -88.538 Base-Backbone interact. energy: -0.794 local terms energy: -111.957721 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -17.653 tors. eta vs tors. theta energy: -21.495 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: 104 Temperature: 1.050000 Total energy: -371.521844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.521844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.521844 (E_RNA) where: Base-Base interactions energy: -247.355 where: short stacking energy: -120.138 Base-Backbone interact. energy: -0.509 local terms energy: -123.658591 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -18.813 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: 5, replica: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -285.914813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.914813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.914813 (E_RNA) where: Base-Base interactions energy: -179.754 where: short stacking energy: -95.395 Base-Backbone interact. energy: -0.163 local terms energy: -105.996986 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -137.783495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.783495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.783495 (E_RNA) where: Base-Base interactions energy: -59.781 where: short stacking energy: -44.965 Base-Backbone interact. energy: -1.326 local terms energy: -76.675879 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -217.582813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.582813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.582813 (E_RNA) where: Base-Base interactions energy: -133.112 where: short stacking energy: -72.409 Base-Backbone interact. energy: -0.026 local terms energy: -84.445327 where: bonds (distance) C4'-P energy: -13.927 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -8.392 tors. eta vs tors. theta energy: -18.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -121.548989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.548989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.548989 (E_RNA) where: Base-Base interactions energy: -47.644 where: short stacking energy: -31.883 Base-Backbone interact. energy: -0.132 local terms energy: -73.773446 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -14.938 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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -118.415178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.415178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.415178 (E_RNA) where: Base-Base interactions energy: -45.810 where: short stacking energy: -42.839 Base-Backbone interact. energy: -0.143 local terms energy: -72.462044 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -4.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -101.385943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.385943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.385943 (E_RNA) where: Base-Base interactions energy: -36.160 where: short stacking energy: -26.402 Base-Backbone interact. energy: 0.298 local terms energy: -65.524787 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: 3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -387.525405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.525405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.525405 (E_RNA) where: Base-Base interactions energy: -262.812 where: short stacking energy: -121.000 Base-Backbone interact. energy: -0.794 local terms energy: -123.919742 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -35.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -373.664114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.664114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.664114 (E_RNA) where: Base-Base interactions energy: -251.709 where: short stacking energy: -107.673 Base-Backbone interact. energy: -0.057 local terms energy: -121.897637 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -348.552045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.552045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.552045 (E_RNA) where: Base-Base interactions energy: -224.445 where: short stacking energy: -104.179 Base-Backbone interact. energy: 0.740 local terms energy: -124.846702 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -371.107748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.107748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.107748 (E_RNA) where: Base-Base interactions energy: -249.580 where: short stacking energy: -112.501 Base-Backbone interact. energy: -1.028 local terms energy: -120.499233 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -275.264251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.264251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.264251 (E_RNA) where: Base-Base interactions energy: -181.562 where: short stacking energy: -83.664 Base-Backbone interact. energy: -0.045 local terms energy: -93.657155 where: bonds (distance) C4'-P energy: -17.484 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -12.168 tors. eta vs tors. theta energy: -24.114 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: 1 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -210.806339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.806339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.806339 (E_RNA) where: Base-Base interactions energy: -119.704 where: short stacking energy: -71.648 Base-Backbone interact. energy: 0.577 local terms energy: -91.679456 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -125.382988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.382988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.382988 (E_RNA) where: Base-Base interactions energy: -44.124 where: short stacking energy: -37.102 Base-Backbone interact. energy: -0.889 local terms energy: -80.370038 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -11.286 tors. eta vs tors. theta energy: -1.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -139.044674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.044674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.044674 (E_RNA) where: Base-Base interactions energy: -62.802 where: short stacking energy: -54.503 Base-Backbone interact. energy: -0.371 local terms energy: -75.871868 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -8.820 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -125.270138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.270138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.270138 (E_RNA) where: Base-Base interactions energy: -55.990 where: short stacking energy: -32.837 Base-Backbone interact. energy: -0.999 local terms energy: -68.280635 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -5.261 tors. eta vs tors. theta energy: -1.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -107.093454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.093454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.093454 (E_RNA) where: Base-Base interactions energy: -42.167 where: short stacking energy: -42.167 Base-Backbone interact. energy: -0.157 local terms energy: -64.769569 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -17.402 flat angles P-C4'-P energy: -7.512 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -396.854151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.854151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.854151 (E_RNA) where: Base-Base interactions energy: -265.117 where: short stacking energy: -117.765 Base-Backbone interact. energy: -0.538 local terms energy: -131.199294 where: bonds (distance) C4'-P energy: -25.773 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -38.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -380.091860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.091860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.091860 (E_RNA) where: Base-Base interactions energy: -259.435 where: short stacking energy: -115.695 Base-Backbone interact. energy: -1.216 local terms energy: -119.440468 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -385.451139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.451139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.451139 (E_RNA) where: Base-Base interactions energy: -263.829 where: short stacking energy: -114.889 Base-Backbone interact. energy: -0.027 local terms energy: -121.595199 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -20.917 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: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -334.697181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.697181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.697181 (E_RNA) where: Base-Base interactions energy: -235.555 where: short stacking energy: -96.406 Base-Backbone interact. energy: -0.361 local terms energy: -98.780997 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -10.654 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -27.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -235.444706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.444706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.444706 (E_RNA) where: Base-Base interactions energy: -145.799 where: short stacking energy: -84.471 Base-Backbone interact. energy: -0.058 local terms energy: -89.587382 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -13.716 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -281.082509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.082509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.082509 (E_RNA) where: Base-Base interactions energy: -181.728 where: short stacking energy: -93.844 Base-Backbone interact. energy: -0.603 local terms energy: -98.751007 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -25.479 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: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -134.997090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.997090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.997090 (E_RNA) where: Base-Base interactions energy: -55.104 where: short stacking energy: -41.150 Base-Backbone interact. energy: -0.471 local terms energy: -79.421928 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -17.427 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -127.017978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.017978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.017978 (E_RNA) where: Base-Base interactions energy: -46.010 where: short stacking energy: -45.070 Base-Backbone interact. energy: -0.200 local terms energy: -80.808543 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -8.813 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: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -113.723249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.723249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.723249 (E_RNA) where: Base-Base interactions energy: -43.900 where: short stacking energy: -41.215 Base-Backbone interact. energy: -0.104 local terms energy: -69.719778 where: bonds (distance) C4'-P energy: -15.229 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -13.358 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -10.798 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: 10 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -117.160296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.160296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.160296 (E_RNA) where: Base-Base interactions energy: -46.051 where: short stacking energy: -40.550 Base-Backbone interact. energy: -0.708 local terms energy: -70.400803 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -398.589529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.589529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.589529 (E_RNA) where: Base-Base interactions energy: -275.720 where: short stacking energy: -126.286 Base-Backbone interact. energy: -0.008 local terms energy: -122.861468 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -19.270 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -385.339622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.339622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.339622 (E_RNA) where: Base-Base interactions energy: -256.978 where: short stacking energy: -119.868 Base-Backbone interact. energy: -0.581 local terms energy: -127.780655 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -20.527 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: 3, replica: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -379.024409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.024409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.024409 (E_RNA) where: Base-Base interactions energy: -264.139 where: short stacking energy: -117.466 Base-Backbone interact. energy: -0.045 local terms energy: -114.840213 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -20.795 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -32.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -334.827543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.827543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.827543 (E_RNA) where: Base-Base interactions energy: -222.668 where: short stacking energy: -101.968 Base-Backbone interact. energy: -0.798 local terms energy: -111.361447 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -8.340 tors. eta vs tors. theta energy: -33.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -220.726981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.726981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.726981 (E_RNA) where: Base-Base interactions energy: -121.900 where: short stacking energy: -67.527 Base-Backbone interact. energy: -0.027 local terms energy: -98.800305 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -27.209 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -20.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -275.180279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.180279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.180279 (E_RNA) where: Base-Base interactions energy: -171.995 where: short stacking energy: -79.869 Base-Backbone interact. energy: -0.872 local terms energy: -102.313376 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -19.365 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: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -148.793020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.793020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.793020 (E_RNA) where: Base-Base interactions energy: -57.904 where: short stacking energy: -52.130 Base-Backbone interact. energy: -0.211 local terms energy: -90.678155 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -2.887 tors. eta vs tors. theta energy: -13.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -137.386730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.386730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.386730 (E_RNA) where: Base-Base interactions energy: -67.473 where: short stacking energy: -42.618 Base-Backbone interact. energy: 1.302 local terms energy: -71.215648 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -13.858 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -5.355 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: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -111.253597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.253597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.253597 (E_RNA) where: Base-Base interactions energy: -35.571 where: short stacking energy: -31.142 Base-Backbone interact. energy: -1.383 local terms energy: -74.299813 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -126.493256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.493256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.493256 (E_RNA) where: Base-Base interactions energy: -44.692 where: short stacking energy: -33.417 Base-Backbone interact. energy: -0.273 local terms energy: -81.528023 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -6.636 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: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -390.583033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.583033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.583033 (E_RNA) where: Base-Base interactions energy: -263.885 where: short stacking energy: -116.057 Base-Backbone interact. energy: -0.030 local terms energy: -126.667325 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -384.538185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.538185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.538185 (E_RNA) where: Base-Base interactions energy: -254.808 where: short stacking energy: -113.333 Base-Backbone interact. energy: -0.471 local terms energy: -129.258799 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -369.303498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.303498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.303498 (E_RNA) where: Base-Base interactions energy: -250.248 where: short stacking energy: -107.713 Base-Backbone interact. energy: 1.547 local terms energy: -120.602172 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -33.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -332.803797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.803797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.803797 (E_RNA) where: Base-Base interactions energy: -210.321 where: short stacking energy: -93.578 Base-Backbone interact. energy: -0.416 local terms energy: -122.066965 where: bonds (distance) C4'-P energy: -21.697 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -16.370 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: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -275.192606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.192606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.192606 (E_RNA) where: Base-Base interactions energy: -172.284 where: short stacking energy: -95.452 Base-Backbone interact. energy: -0.102 local terms energy: -102.806802 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -204.313688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.313688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.313688 (E_RNA) where: Base-Base interactions energy: -110.161 where: short stacking energy: -57.007 Base-Backbone interact. energy: -0.078 local terms energy: -94.075122 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -20.598 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: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -223.230022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.230022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.230022 (E_RNA) where: Base-Base interactions energy: -140.769 where: short stacking energy: -66.811 Base-Backbone interact. energy: -0.075 local terms energy: -82.386108 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -3.557 tors. eta vs tors. theta energy: -14.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -140.334391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.334391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.334391 (E_RNA) where: Base-Base interactions energy: -67.832 where: short stacking energy: -28.928 Base-Backbone interact. energy: -0.366 local terms energy: -72.136678 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -0.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -113.612038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.612038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.612038 (E_RNA) where: Base-Base interactions energy: -35.178 where: short stacking energy: -35.178 Base-Backbone interact. energy: -0.232 local terms energy: -78.202414 where: bonds (distance) C4'-P energy: -17.670 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -3.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -101.989129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.989129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.989129 (E_RNA) where: Base-Base interactions energy: -45.534 where: short stacking energy: -41.525 Base-Backbone interact. energy: -0.403 local terms energy: -56.051887 where: bonds (distance) C4'-P energy: -8.213 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -389.991492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.991492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.991492 (E_RNA) where: Base-Base interactions energy: -262.744 where: short stacking energy: -114.984 Base-Backbone interact. energy: -0.004 local terms energy: -127.242838 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -378.956616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.956616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.956616 (E_RNA) where: Base-Base interactions energy: -253.466 where: short stacking energy: -110.225 Base-Backbone interact. energy: -1.502 local terms energy: -123.988613 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -35.456 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: 2 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -371.333024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.333024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.333024 (E_RNA) where: Base-Base interactions energy: -242.650 where: short stacking energy: -109.207 Base-Backbone interact. energy: -0.018 local terms energy: -128.665820 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -335.185000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.185000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.185000 (E_RNA) where: Base-Base interactions energy: -222.418 where: short stacking energy: -92.428 Base-Backbone interact. energy: -0.241 local terms energy: -112.526425 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -31.018 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -274.293707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.293707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.293707 (E_RNA) where: Base-Base interactions energy: -174.317 where: short stacking energy: -87.906 Base-Backbone interact. energy: -0.118 local terms energy: -99.858213 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -20.696 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -25.267 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: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -200.208846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.208846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.208846 (E_RNA) where: Base-Base interactions energy: -96.109 where: short stacking energy: -48.234 Base-Backbone interact. energy: -0.692 local terms energy: -103.407805 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -20.946 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -15.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -211.559478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.559478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.559478 (E_RNA) where: Base-Base interactions energy: -115.323 where: short stacking energy: -68.810 Base-Backbone interact. energy: -0.451 local terms energy: -95.785366 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -18.074 flat angles P-C4'-P energy: -12.605 tors. eta vs tors. theta energy: -23.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -116.851343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.851343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.851343 (E_RNA) where: Base-Base interactions energy: -41.254 where: short stacking energy: -26.268 Base-Backbone interact. energy: -0.476 local terms energy: -75.121067 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -9.435 tors. eta vs tors. theta energy: -3.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -106.038855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.038855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.038855 (E_RNA) where: Base-Base interactions energy: -38.818 where: short stacking energy: -38.028 Base-Backbone interact. energy: -1.370 local terms energy: -65.850142 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -10.492 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: 4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -118.973498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.973498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.973498 (E_RNA) where: Base-Base interactions energy: -50.349 where: short stacking energy: -40.355 Base-Backbone interact. energy: -0.612 local terms energy: -68.012848 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -3.109 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: 1, replica: 7 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -400.747913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.747913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.747913 (E_RNA) where: Base-Base interactions energy: -276.111 where: short stacking energy: -123.950 Base-Backbone interact. energy: -0.008 local terms energy: -124.628556 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -390.689198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.689198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.689198 (E_RNA) where: Base-Base interactions energy: -264.789 where: short stacking energy: -122.430 Base-Backbone interact. energy: -0.001 local terms energy: -125.898484 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -39.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -384.040489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.040489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.040489 (E_RNA) where: Base-Base interactions energy: -262.779 where: short stacking energy: -123.102 Base-Backbone interact. energy: -0.588 local terms energy: -120.672998 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -21.173 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: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -335.751912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.751912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.751912 (E_RNA) where: Base-Base interactions energy: -217.365 where: short stacking energy: -108.450 Base-Backbone interact. energy: -0.010 local terms energy: -118.377019 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -32.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -274.748049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.748049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.748049 (E_RNA) where: Base-Base interactions energy: -168.205 where: short stacking energy: -82.364 Base-Backbone interact. energy: -1.072 local terms energy: -105.470499 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -23.190 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -26.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -202.156250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.156250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.156250 (E_RNA) where: Base-Base interactions energy: -116.178 where: short stacking energy: -55.257 Base-Backbone interact. energy: -1.372 local terms energy: -84.606144 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -12.662 tors. eta vs tors. theta energy: -9.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -193.565265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.565265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.565265 (E_RNA) where: Base-Base interactions energy: -101.357 where: short stacking energy: -66.679 Base-Backbone interact. energy: -0.456 local terms energy: -91.752032 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -12.931 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -19.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -114.110251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.110251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.110251 (E_RNA) where: Base-Base interactions energy: -48.999 where: short stacking energy: -34.723 Base-Backbone interact. energy: -0.921 local terms energy: -64.190375 where: bonds (distance) C4'-P energy: -16.209 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: 0.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -115.281156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.281156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.281156 (E_RNA) where: Base-Base interactions energy: -44.590 where: short stacking energy: -44.235 Base-Backbone interact. energy: 0.408 local terms energy: -71.098650 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -17.518 flat angles P-C4'-P energy: -2.313 tors. eta vs tors. theta energy: -9.999 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: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -103.782438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.782438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.782438 (E_RNA) where: Base-Base interactions energy: -40.611 where: short stacking energy: -31.399 Base-Backbone interact. energy: -0.065 local terms energy: -63.106180 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -17.083 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -9.422 tors. eta vs tors. theta energy: 0.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -391.797178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.797178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.797178 (E_RNA) where: Base-Base interactions energy: -268.228 where: short stacking energy: -119.881 Base-Backbone interact. energy: -0.022 local terms energy: -123.547129 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -34.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -387.789511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.789511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.789511 (E_RNA) where: Base-Base interactions energy: -266.988 where: short stacking energy: -116.950 Base-Backbone interact. energy: -1.324 local terms energy: -119.477678 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -35.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -390.417957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.417957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.417957 (E_RNA) where: Base-Base interactions energy: -270.507 where: short stacking energy: -122.294 Base-Backbone interact. energy: -0.572 local terms energy: -119.339881 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -34.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -350.079659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.079659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.079659 (E_RNA) where: Base-Base interactions energy: -233.321 where: short stacking energy: -97.425 Base-Backbone interact. energy: -0.604 local terms energy: -116.154605 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -18.293 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: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -289.340727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.340727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.340727 (E_RNA) where: Base-Base interactions energy: -180.815 where: short stacking energy: -78.830 Base-Backbone interact. energy: -2.212 local terms energy: -106.313562 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -18.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -212.564011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.564011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.564011 (E_RNA) where: Base-Base interactions energy: -121.417 where: short stacking energy: -77.916 Base-Backbone interact. energy: 1.012 local terms energy: -92.158860 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -16.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -182.247596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.247596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.247596 (E_RNA) where: Base-Base interactions energy: -104.039 where: short stacking energy: -61.280 Base-Backbone interact. energy: -0.242 local terms energy: -77.966140 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -8.361 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: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -121.358490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.358490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.358490 (E_RNA) where: Base-Base interactions energy: -44.342 where: short stacking energy: -42.751 Base-Backbone interact. energy: -0.152 local terms energy: -76.863567 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -12.253 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: -10.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -105.762447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.762447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.762447 (E_RNA) where: Base-Base interactions energy: -38.517 where: short stacking energy: -26.472 Base-Backbone interact. energy: -0.727 local terms energy: -66.518818 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -19.413 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: 6.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -106.049705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.049705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.049705 (E_RNA) where: Base-Base interactions energy: -39.588 where: short stacking energy: -27.276 Base-Backbone interact. energy: 0.348 local terms energy: -66.809887 where: bonds (distance) C4'-P energy: -11.148 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -17.282 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -395.741688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.741688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.741688 (E_RNA) where: Base-Base interactions energy: -266.547 where: short stacking energy: -121.712 Base-Backbone interact. energy: -0.623 local terms energy: -128.570999 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -380.491293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.491293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.491293 (E_RNA) where: Base-Base interactions energy: -268.860 where: short stacking energy: -122.425 Base-Backbone interact. energy: 0.782 local terms energy: -112.413503 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -32.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -376.854282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.854282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.854282 (E_RNA) where: Base-Base interactions energy: -250.863 where: short stacking energy: -113.169 Base-Backbone interact. energy: -1.201 local terms energy: -124.789677 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -35.870 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: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -340.289781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.289781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.289781 (E_RNA) where: Base-Base interactions energy: -224.672 where: short stacking energy: -106.637 Base-Backbone interact. energy: -0.401 local terms energy: -115.215862 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -301.874946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.874946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.874946 (E_RNA) where: Base-Base interactions energy: -190.420 where: short stacking energy: -90.237 Base-Backbone interact. energy: -0.578 local terms energy: -110.877468 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -14.287 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: 6, replica: 6 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -215.137657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.137657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.137657 (E_RNA) where: Base-Base interactions energy: -130.735 where: short stacking energy: -65.858 Base-Backbone interact. energy: -0.106 local terms energy: -84.296155 where: bonds (distance) C4'-P energy: -19.219 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -12.507 tors. eta vs tors. theta energy: -15.726 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -210.318592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.318592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.318592 (E_RNA) where: Base-Base interactions energy: -118.660 where: short stacking energy: -70.641 Base-Backbone interact. energy: -0.342 local terms energy: -91.315880 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -123.538811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.538811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.538811 (E_RNA) where: Base-Base interactions energy: -49.237 where: short stacking energy: -35.365 Base-Backbone interact. energy: 0.038 local terms energy: -74.339335 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -7.006 tors. eta vs tors. theta energy: -2.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -122.613582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.613582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.613582 (E_RNA) where: Base-Base interactions energy: -46.407 where: short stacking energy: -39.624 Base-Backbone interact. energy: -0.112 local terms energy: -76.094064 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -12.295 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -3.890 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: 10, replica: 10 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -98.095867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.095867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.095867 (E_RNA) where: Base-Base interactions energy: -26.180 where: short stacking energy: -26.155 Base-Backbone interact. energy: 0.077 local terms energy: -71.992589 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -19.263 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: 3.291 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: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -387.904948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.904948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.904948 (E_RNA) where: Base-Base interactions energy: -255.660 where: short stacking energy: -114.134 Base-Backbone interact. energy: 0.090 local terms energy: -132.334697 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -34.868 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: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -379.574849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.574849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.574849 (E_RNA) where: Base-Base interactions energy: -254.723 where: short stacking energy: -112.312 Base-Backbone interact. energy: -0.239 local terms energy: -124.613360 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -35.857 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: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -378.173333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.173333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.173333 (E_RNA) where: Base-Base interactions energy: -253.381 where: short stacking energy: -112.203 Base-Backbone interact. energy: -0.013 local terms energy: -124.779277 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -33.927 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: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -323.932066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.932066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.932066 (E_RNA) where: Base-Base interactions energy: -216.709 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.873 local terms energy: -106.349801 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -20.465 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -350.104685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.104685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.104685 (E_RNA) where: Base-Base interactions energy: -230.459 where: short stacking energy: -103.493 Base-Backbone interact. energy: -0.733 local terms energy: -118.912708 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -15.756 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -210.102691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.102691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.102691 (E_RNA) where: Base-Base interactions energy: -122.499 where: short stacking energy: -74.741 Base-Backbone interact. energy: -0.099 local terms energy: -87.504095 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -15.963 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -18.439 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: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -167.579760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.579760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.579760 (E_RNA) where: Base-Base interactions energy: -91.135 where: short stacking energy: -49.272 Base-Backbone interact. energy: -0.981 local terms energy: -75.464248 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -6.232 tors. eta vs tors. theta energy: -7.937 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: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -125.232597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.232597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.232597 (E_RNA) where: Base-Base interactions energy: -55.867 where: short stacking energy: -41.360 Base-Backbone interact. energy: -0.164 local terms energy: -69.201503 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -14.211 flat angles C4'-P-C4' energy: -20.231 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -3.364 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: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -108.848260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.848260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.848260 (E_RNA) where: Base-Base interactions energy: -48.866 where: short stacking energy: -39.455 Base-Backbone interact. energy: -0.543 local terms energy: -59.439360 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -27.707 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -3.151 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: 10, replica: 10 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -107.434059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.434059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.434059 (E_RNA) where: Base-Base interactions energy: -43.225 where: short stacking energy: -21.899 Base-Backbone interact. energy: -0.418 local terms energy: -63.790388 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: 0.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -392.777099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.777099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.777099 (E_RNA) where: Base-Base interactions energy: -271.857 where: short stacking energy: -119.851 Base-Backbone interact. energy: -1.167 local terms energy: -119.753098 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -18.415 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -12.469 tors. eta vs tors. theta energy: -37.120 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: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -384.099468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.099468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.099468 (E_RNA) where: Base-Base interactions energy: -265.319 where: short stacking energy: -119.629 Base-Backbone interact. energy: -0.043 local terms energy: -118.737482 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -383.839928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.839928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.839928 (E_RNA) where: Base-Base interactions energy: -264.292 where: short stacking energy: -117.297 Base-Backbone interact. energy: -0.001 local terms energy: -119.546687 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -315.297024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.297024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.297024 (E_RNA) where: Base-Base interactions energy: -215.585 where: short stacking energy: -100.487 Base-Backbone interact. energy: -0.244 local terms energy: -99.468047 where: bonds (distance) C4'-P energy: -14.571 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -31.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -230.627616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.627616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.627616 (E_RNA) where: Base-Base interactions energy: -134.634 where: short stacking energy: -87.380 Base-Backbone interact. energy: -0.228 local terms energy: -95.765889 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -19.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -310.079142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.079142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.079142 (E_RNA) where: Base-Base interactions energy: -208.765 where: short stacking energy: -91.038 Base-Backbone interact. energy: -0.786 local terms energy: -100.528296 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -9.967 tors. eta vs tors. theta energy: -25.745 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: 9 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -140.264154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.264154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.264154 (E_RNA) where: Base-Base interactions energy: -61.536 where: short stacking energy: -47.865 Base-Backbone interact. energy: -0.750 local terms energy: -77.978418 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -12.383 tors. eta vs tors. theta energy: -9.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -162.662445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.662445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.662445 (E_RNA) where: Base-Base interactions energy: -88.213 where: short stacking energy: -57.543 Base-Backbone interact. energy: -0.029 local terms energy: -74.420713 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: -9.725 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: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -103.596304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.596304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.596304 (E_RNA) where: Base-Base interactions energy: -30.863 where: short stacking energy: -29.150 Base-Backbone interact. energy: -0.325 local terms energy: -72.408060 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -5.899 tors. eta vs tors. theta energy: 0.434 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: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -109.527438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.527438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.527438 (E_RNA) where: Base-Base interactions energy: -39.890 where: short stacking energy: -20.832 Base-Backbone interact. energy: -0.609 local terms energy: -69.029214 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -13.230 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: 2 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -396.481677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.481677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.481677 (E_RNA) where: Base-Base interactions energy: -268.938 where: short stacking energy: -114.937 Base-Backbone interact. energy: -0.016 local terms energy: -127.527436 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -18.491 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: 2, replica: 7 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -381.169050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.169050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.169050 (E_RNA) where: Base-Base interactions energy: -263.244 where: short stacking energy: -118.798 Base-Backbone interact. energy: -0.001 local terms energy: -117.923527 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -17.997 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: 3, replica: 3 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -383.056892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.056892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.056892 (E_RNA) where: Base-Base interactions energy: -261.852 where: short stacking energy: -112.024 Base-Backbone interact. energy: -0.469 local terms energy: -120.735929 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -37.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -293.089146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.089146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.089146 (E_RNA) where: Base-Base interactions energy: -186.980 where: short stacking energy: -86.055 Base-Backbone interact. energy: -0.258 local terms energy: -105.851259 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -231.681601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.681601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.681601 (E_RNA) where: Base-Base interactions energy: -136.944 where: short stacking energy: -76.965 Base-Backbone interact. energy: -0.286 local terms energy: -94.451712 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -22.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -291.662048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.662048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.662048 (E_RNA) where: Base-Base interactions energy: -190.564 where: short stacking energy: -80.309 Base-Backbone interact. energy: -0.059 local terms energy: -101.038310 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -123.521689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.521689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.521689 (E_RNA) where: Base-Base interactions energy: -42.838 where: short stacking energy: -36.488 Base-Backbone interact. energy: -0.123 local terms energy: -80.559758 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: 0.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -121.766576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.766576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.766576 (E_RNA) where: Base-Base interactions energy: -48.930 where: short stacking energy: -48.930 Base-Backbone interact. energy: -0.377 local terms energy: -72.459843 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -14.036 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -2.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -117.134460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.134460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.134460 (E_RNA) where: Base-Base interactions energy: -41.744 where: short stacking energy: -24.804 Base-Backbone interact. energy: -0.960 local terms energy: -74.430790 where: bonds (distance) C4'-P energy: -17.341 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -110.238082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.238082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.238082 (E_RNA) where: Base-Base interactions energy: -42.564 where: short stacking energy: -35.816 Base-Backbone interact. energy: -0.440 local terms energy: -67.234492 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: -2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -396.762270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.762270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.762270 (E_RNA) where: Base-Base interactions energy: -269.841 where: short stacking energy: -112.766 Base-Backbone interact. energy: 0.257 local terms energy: -127.178108 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -19.555 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: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -384.281943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.281943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.281943 (E_RNA) where: Base-Base interactions energy: -269.237 where: short stacking energy: -120.531 Base-Backbone interact. energy: 0.011 local terms energy: -115.055221 where: bonds (distance) C4'-P energy: -19.273 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -32.393 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: 3 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -381.101754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.101754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.101754 (E_RNA) where: Base-Base interactions energy: -257.104 where: short stacking energy: -119.837 Base-Backbone interact. energy: -0.716 local terms energy: -123.281932 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -33.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -299.863420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.863420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.863420 (E_RNA) where: Base-Base interactions energy: -190.327 where: short stacking energy: -78.276 Base-Backbone interact. energy: -0.069 local terms energy: -109.467010 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -11.131 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: 5, replica: 5 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -307.238240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.238240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.238240 (E_RNA) where: Base-Base interactions energy: -203.867 where: short stacking energy: -88.631 Base-Backbone interact. energy: -0.159 local terms energy: -103.212902 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -17.717 tors. eta vs tors. theta energy: -25.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -209.789282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.789282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.789282 (E_RNA) where: Base-Base interactions energy: -132.254 where: short stacking energy: -72.114 Base-Backbone interact. energy: -1.056 local terms energy: -76.478451 where: bonds (distance) C4'-P energy: -17.135 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -10.762 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -126.238931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238931 (E_RNA) where: Base-Base interactions energy: -43.385 where: short stacking energy: -38.102 Base-Backbone interact. energy: -1.023 local terms energy: -81.830190 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -112.477335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.477335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.477335 (E_RNA) where: Base-Base interactions energy: -39.433 where: short stacking energy: -33.325 Base-Backbone interact. energy: 0.012 local terms energy: -73.056807 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -10.350 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: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -117.817610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.817610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.817610 (E_RNA) where: Base-Base interactions energy: -50.601 where: short stacking energy: -39.619 Base-Backbone interact. energy: -0.762 local terms energy: -66.453818 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -16.964 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -5.401 tors. eta vs tors. theta energy: -7.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -105.855538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.855538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.855538 (E_RNA) where: Base-Base interactions energy: -31.438 where: short stacking energy: -30.954 Base-Backbone interact. energy: -0.527 local terms energy: -73.890448 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -395.260456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.260456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.260456 (E_RNA) where: Base-Base interactions energy: -271.340 where: short stacking energy: -111.913 Base-Backbone interact. energy: -0.014 local terms energy: -123.906869 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -22.737 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: 2, replica: 3 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -381.958473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.958473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.958473 (E_RNA) where: Base-Base interactions energy: -252.718 where: short stacking energy: -117.057 Base-Backbone interact. energy: -0.401 local terms energy: -128.839909 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -34.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -394.824817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.824817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.824817 (E_RNA) where: Base-Base interactions energy: -275.345 where: short stacking energy: -121.319 Base-Backbone interact. energy: -0.007 local terms energy: -119.472921 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -33.526 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -312.400708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.400708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.400708 (E_RNA) where: Base-Base interactions energy: -192.551 where: short stacking energy: -83.120 Base-Backbone interact. energy: -0.006 local terms energy: -119.843362 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -16.972 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: 117 Temperature: 1.100000 Total energy: -321.853584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.853584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.853584 (E_RNA) where: Base-Base interactions energy: -220.928 where: short stacking energy: -84.490 Base-Backbone interact. energy: -0.242 local terms energy: -100.684164 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -23.282 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -23.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -215.029114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.029114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.029114 (E_RNA) where: Base-Base interactions energy: -131.260 where: short stacking energy: -58.906 Base-Backbone interact. energy: -1.295 local terms energy: -82.474163 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -12.828 tors. eta vs tors. theta energy: -6.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -139.278541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.278541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.278541 (E_RNA) where: Base-Base interactions energy: -67.660 where: short stacking energy: -44.725 Base-Backbone interact. energy: -1.429 local terms energy: -70.189532 where: bonds (distance) C4'-P energy: -25.604 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -8.311 tors. eta vs tors. theta energy: -1.374 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: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -116.191382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.191382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.191382 (E_RNA) where: Base-Base interactions energy: -37.693 where: short stacking energy: -33.124 Base-Backbone interact. energy: -0.328 local terms energy: -78.170400 where: bonds (distance) C4'-P energy: -19.862 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -3.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -137.644493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.644493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.644493 (E_RNA) where: Base-Base interactions energy: -73.387 where: short stacking energy: -35.478 Base-Backbone interact. energy: -1.253 local terms energy: -63.004737 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -15.684 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -6.573 tors. eta vs tors. theta energy: 0.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -104.806213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.806213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.806213 (E_RNA) where: Base-Base interactions energy: -43.844 where: short stacking energy: -39.600 Base-Backbone interact. energy: 0.217 local terms energy: -61.179633 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -11.124 flat angles C4'-P-C4' energy: -15.778 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -1.586 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: 2 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -387.818799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.818799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.818799 (E_RNA) where: Base-Base interactions energy: -265.023 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.864 local terms energy: -121.931798 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -386.765977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.765977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.765977 (E_RNA) where: Base-Base interactions energy: -258.711 where: short stacking energy: -112.220 Base-Backbone interact. energy: -0.001 local terms energy: -128.053768 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -28.097 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -15.828 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: 3, replica: 7 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -386.532861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.532861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.532861 (E_RNA) where: Base-Base interactions energy: -258.552 where: short stacking energy: -111.785 Base-Backbone interact. energy: -0.004 local terms energy: -127.976865 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -19.696 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: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -294.800701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.800701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.800701 (E_RNA) where: Base-Base interactions energy: -194.881 where: short stacking energy: -94.440 Base-Backbone interact. energy: -0.414 local terms energy: -99.505470 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -28.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -319.928114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.928114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.928114 (E_RNA) where: Base-Base interactions energy: -216.379 where: short stacking energy: -87.330 Base-Backbone interact. energy: -0.074 local terms energy: -103.475343 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -11.026 tors. eta vs tors. theta energy: -31.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -211.869667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.869667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.869667 (E_RNA) where: Base-Base interactions energy: -131.153 where: short stacking energy: -60.308 Base-Backbone interact. energy: 0.249 local terms energy: -80.966020 where: bonds (distance) C4'-P energy: -11.974 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -118.737288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.737288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.737288 (E_RNA) where: Base-Base interactions energy: -52.434 where: short stacking energy: -34.516 Base-Backbone interact. energy: -0.273 local terms energy: -66.029635 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -5.375 tors. eta vs tors. theta energy: -3.573 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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -109.287107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.287107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.287107 (E_RNA) where: Base-Base interactions energy: -42.155 where: short stacking energy: -41.331 Base-Backbone interact. energy: -1.164 local terms energy: -65.967744 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -13.066 flat angles P-C4'-P energy: -7.185 tors. eta vs tors. theta energy: -2.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -103.423224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.423224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.423224 (E_RNA) where: Base-Base interactions energy: -40.291 where: short stacking energy: -27.413 Base-Backbone interact. energy: -0.224 local terms energy: -62.908276 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -9.295 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -0.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -108.907917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.907917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.907917 (E_RNA) where: Base-Base interactions energy: -41.643 where: short stacking energy: -36.485 Base-Backbone interact. energy: 1.895 local terms energy: -69.160135 where: bonds (distance) C4'-P energy: -13.251 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -0.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -381.651850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.651850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.651850 (E_RNA) where: Base-Base interactions energy: -251.904 where: short stacking energy: -112.640 Base-Backbone interact. energy: -0.818 local terms energy: -128.929575 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -37.020 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: 3 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -387.587910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.587910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.587910 (E_RNA) where: Base-Base interactions energy: -255.248 where: short stacking energy: -121.195 Base-Backbone interact. energy: -0.327 local terms energy: -132.012446 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -35.316 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: 7 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -378.816293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.816293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.816293 (E_RNA) where: Base-Base interactions energy: -254.639 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.008 local terms energy: -124.168780 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -304.454316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.454316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.454316 (E_RNA) where: Base-Base interactions energy: -192.349 where: short stacking energy: -85.621 Base-Backbone interact. energy: -0.429 local terms energy: -111.676257 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -21.802 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: 4 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -298.458199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.458199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.458199 (E_RNA) where: Base-Base interactions energy: -189.451 where: short stacking energy: -79.083 Base-Backbone interact. energy: 0.059 local terms energy: -109.065927 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -213.907561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.907561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.907561 (E_RNA) where: Base-Base interactions energy: -129.439 where: short stacking energy: -70.005 Base-Backbone interact. energy: -0.827 local terms energy: -83.641136 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -18.034 flat angles P-C4'-P energy: -11.993 tors. eta vs tors. theta energy: -14.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -166.708836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.708836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.708836 (E_RNA) where: Base-Base interactions energy: -84.268 where: short stacking energy: -57.293 Base-Backbone interact. energy: -0.487 local terms energy: -81.953722 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -7.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -123.142392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.142392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.142392 (E_RNA) where: Base-Base interactions energy: -47.016 where: short stacking energy: -41.787 Base-Backbone interact. energy: -0.230 local terms energy: -75.896660 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -5.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -109.840229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.840229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.840229 (E_RNA) where: Base-Base interactions energy: -36.099 where: short stacking energy: -26.735 Base-Backbone interact. energy: 0.251 local terms energy: -73.991414 where: bonds (distance) C4'-P energy: -20.130 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -15.903 flat angles P-C4'-P energy: -11.241 tors. eta vs tors. theta energy: -2.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -112.340377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.340377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.340377 (E_RNA) where: Base-Base interactions energy: -43.923 where: short stacking energy: -34.237 Base-Backbone interact. energy: 0.195 local terms energy: -68.612602 where: bonds (distance) C4'-P energy: -16.303 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: 0.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -397.487259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.487259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.487259 (E_RNA) where: Base-Base interactions energy: -273.803 where: short stacking energy: -115.329 Base-Backbone interact. energy: -0.019 local terms energy: -123.665782 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -375.801583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.801583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.801583 (E_RNA) where: Base-Base interactions energy: -259.127 where: short stacking energy: -112.516 Base-Backbone interact. energy: 1.061 local terms energy: -117.735844 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -13.347 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: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -382.849322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.849322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.849322 (E_RNA) where: Base-Base interactions energy: -258.235 where: short stacking energy: -115.050 Base-Backbone interact. energy: -2.417 local terms energy: -122.197020 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -37.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -300.800826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.800826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.800826 (E_RNA) where: Base-Base interactions energy: -193.334 where: short stacking energy: -90.480 Base-Backbone interact. energy: -0.687 local terms energy: -106.780304 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -25.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -268.076360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.076360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.076360 (E_RNA) where: Base-Base interactions energy: -165.898 where: short stacking energy: -67.863 Base-Backbone interact. energy: -0.997 local terms energy: -101.180820 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -7.045 tors. eta vs tors. theta energy: -24.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -222.210826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.210826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.210826 (E_RNA) where: Base-Base interactions energy: -127.444 where: short stacking energy: -71.299 Base-Backbone interact. energy: -1.761 local terms energy: -93.005812 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -17.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -182.334197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.334197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.334197 (E_RNA) where: Base-Base interactions energy: -90.236 where: short stacking energy: -53.207 Base-Backbone interact. energy: 0.328 local terms energy: -92.426985 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -124.106193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.106193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.106193 (E_RNA) where: Base-Base interactions energy: -46.756 where: short stacking energy: -37.943 Base-Backbone interact. energy: -0.246 local terms energy: -77.103928 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -18.723 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: -6.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -115.434469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.434469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.434469 (E_RNA) where: Base-Base interactions energy: -41.881 where: short stacking energy: -34.691 Base-Backbone interact. energy: 1.807 local terms energy: -75.359745 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -7.707 tors. eta vs tors. theta energy: -5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -105.653027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.653027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.653027 (E_RNA) where: Base-Base interactions energy: -36.900 where: short stacking energy: -26.150 Base-Backbone interact. energy: 0.442 local terms energy: -69.194692 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: 3.031 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: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -388.620544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.620544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.620544 (E_RNA) where: Base-Base interactions energy: -262.034 where: short stacking energy: -122.226 Base-Backbone interact. energy: -0.716 local terms energy: -125.870308 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -35.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -387.085399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.085399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.085399 (E_RNA) where: Base-Base interactions energy: -266.654 where: short stacking energy: -127.337 Base-Backbone interact. energy: -0.100 local terms energy: -120.331823 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -14.745 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -380.523780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.523780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.523780 (E_RNA) where: Base-Base interactions energy: -257.973 where: short stacking energy: -120.204 Base-Backbone interact. energy: -0.634 local terms energy: -121.917411 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -17.671 tors. eta vs tors. theta energy: -39.061 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: 4, replica: 5 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -312.327165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.327165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.327165 (E_RNA) where: Base-Base interactions energy: -206.672 where: short stacking energy: -81.534 Base-Backbone interact. energy: -0.623 local terms energy: -105.031883 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -24.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -278.368720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.368720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.368720 (E_RNA) where: Base-Base interactions energy: -167.613 where: short stacking energy: -87.660 Base-Backbone interact. energy: -0.279 local terms energy: -110.475934 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -24.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -243.131460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.131460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.131460 (E_RNA) where: Base-Base interactions energy: -161.785 where: short stacking energy: -74.932 Base-Backbone interact. energy: -1.033 local terms energy: -80.314123 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -17.470 flat angles P-C4'-P energy: -13.801 tors. eta vs tors. theta energy: -15.720 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: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -172.470815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.470815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.470815 (E_RNA) where: Base-Base interactions energy: -91.567 where: short stacking energy: -42.290 Base-Backbone interact. energy: -0.448 local terms energy: -80.455459 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -14.849 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -4.807 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: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -115.195428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.195428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.195428 (E_RNA) where: Base-Base interactions energy: -44.636 where: short stacking energy: -41.876 Base-Backbone interact. energy: 1.624 local terms energy: -72.182832 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -18.823 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: -3.503 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: 9 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -118.014446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.014446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.014446 (E_RNA) where: Base-Base interactions energy: -53.212 where: short stacking energy: -46.496 Base-Backbone interact. energy: -0.152 local terms energy: -64.650961 where: bonds (distance) C4'-P energy: -11.867 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -17.689 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -0.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -109.895538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.895538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.895538 (E_RNA) where: Base-Base interactions energy: -45.849 where: short stacking energy: -31.585 Base-Backbone interact. energy: -0.282 local terms energy: -63.764418 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -11.798 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -9.688 tors. eta vs tors. theta energy: -3.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -401.256105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.256105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.256105 (E_RNA) where: Base-Base interactions energy: -268.276 where: short stacking energy: -126.590 Base-Backbone interact. energy: -1.440 local terms energy: -131.540864 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -382.378690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.378690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.378690 (E_RNA) where: Base-Base interactions energy: -257.492 where: short stacking energy: -122.897 Base-Backbone interact. energy: -0.296 local terms energy: -124.591124 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -387.213531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.213531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.213531 (E_RNA) where: Base-Base interactions energy: -260.449 where: short stacking energy: -117.358 Base-Backbone interact. energy: -0.023 local terms energy: -126.742229 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -27.955 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -31.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -322.771995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.771995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.771995 (E_RNA) where: Base-Base interactions energy: -229.038 where: short stacking energy: -94.424 Base-Backbone interact. energy: -1.873 local terms energy: -91.861384 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -13.963 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -22.178 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -292.628586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.628586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.628586 (E_RNA) where: Base-Base interactions energy: -185.206 where: short stacking energy: -99.964 Base-Backbone interact. energy: -0.036 local terms energy: -107.386462 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -20.910 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -216.188077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.188077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.188077 (E_RNA) where: Base-Base interactions energy: -122.714 where: short stacking energy: -73.611 Base-Backbone interact. energy: -0.250 local terms energy: -93.224609 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -15.406 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: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -198.612131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.612131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.612131 (E_RNA) where: Base-Base interactions energy: -112.084 where: short stacking energy: -51.020 Base-Backbone interact. energy: -0.875 local terms energy: -85.653344 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -17.966 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -11.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -134.492754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.492754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.492754 (E_RNA) where: Base-Base interactions energy: -60.420 where: short stacking energy: -43.155 Base-Backbone interact. energy: -0.974 local terms energy: -73.098443 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -0.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -114.775323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.775323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.775323 (E_RNA) where: Base-Base interactions energy: -48.393 where: short stacking energy: -27.984 Base-Backbone interact. energy: -0.734 local terms energy: -65.647935 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -15.363 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: 3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -108.808120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.808120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.808120 (E_RNA) where: Base-Base interactions energy: -40.146 where: short stacking energy: -39.288 Base-Backbone interact. energy: -0.335 local terms energy: -68.326941 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -15.209 flat angles P-C4'-P energy: -11.112 tors. eta vs tors. theta energy: -2.050 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: 123 Temperature: 0.900000 Total energy: -381.372986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.372986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.372986 (E_RNA) where: Base-Base interactions energy: -256.871 where: short stacking energy: -111.804 Base-Backbone interact. energy: -1.391 local terms energy: -123.110717 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -385.148651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.148651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.148651 (E_RNA) where: Base-Base interactions energy: -258.692 where: short stacking energy: -114.427 Base-Backbone interact. energy: 0.351 local terms energy: -126.807794 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -38.717 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: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -383.860250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.860250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.860250 (E_RNA) where: Base-Base interactions energy: -262.377 where: short stacking energy: -121.674 Base-Backbone interact. energy: -0.502 local terms energy: -120.981682 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -299.428886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.428886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.428886 (E_RNA) where: Base-Base interactions energy: -188.420 where: short stacking energy: -89.596 Base-Backbone interact. energy: -0.041 local terms energy: -110.967242 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -15.223 tors. eta vs tors. theta energy: -26.388 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -307.335989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.335989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.335989 (E_RNA) where: Base-Base interactions energy: -208.662 where: short stacking energy: -89.238 Base-Backbone interact. energy: -0.238 local terms energy: -98.435433 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: -21.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -198.851859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.851859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.851859 (E_RNA) where: Base-Base interactions energy: -111.786 where: short stacking energy: -52.319 Base-Backbone interact. energy: 1.309 local terms energy: -88.374782 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -12.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -120.361352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.361352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.361352 (E_RNA) where: Base-Base interactions energy: -43.684 where: short stacking energy: -41.109 Base-Backbone interact. energy: -1.000 local terms energy: -75.678015 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -16.478 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -3.866 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: 123 Temperature: 1.250000 Total energy: -108.796918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.796918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.796918 (E_RNA) where: Base-Base interactions energy: -39.945 where: short stacking energy: -35.372 Base-Backbone interact. energy: -0.634 local terms energy: -68.218265 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -16.378 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -1.491 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: 123 Temperature: 1.300000 Total energy: -112.485351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.485351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.485351 (E_RNA) where: Base-Base interactions energy: -54.528 where: short stacking energy: -37.380 Base-Backbone interact. energy: -0.041 local terms energy: -57.916809 where: bonds (distance) C4'-P energy: -9.199 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -14.625 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -3.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -118.527481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.527481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.527481 (E_RNA) where: Base-Base interactions energy: -48.522 where: short stacking energy: -36.609 Base-Backbone interact. energy: -0.522 local terms energy: -69.483972 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -15.423 flat angles P-C4'-P energy: -13.348 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: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -392.872769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.872769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.872769 (E_RNA) where: Base-Base interactions energy: -270.529 where: short stacking energy: -118.169 Base-Backbone interact. energy: -0.293 local terms energy: -122.051303 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -23.140 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -15.590 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: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -379.019107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.019107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.019107 (E_RNA) where: Base-Base interactions energy: -252.245 where: short stacking energy: -110.664 Base-Backbone interact. energy: -0.281 local terms energy: -126.493342 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -27.613 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -35.779 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: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -375.745142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.745142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.745142 (E_RNA) where: Base-Base interactions energy: -254.776 where: short stacking energy: -113.149 Base-Backbone interact. energy: -0.634 local terms energy: -120.334818 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -16.804 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -288.588238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.588238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.588238 (E_RNA) where: Base-Base interactions energy: -185.750 where: short stacking energy: -81.330 Base-Backbone interact. energy: -0.049 local terms energy: -102.789161 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -23.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -301.457551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.457551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.457551 (E_RNA) where: Base-Base interactions energy: -198.077 where: short stacking energy: -78.437 Base-Backbone interact. energy: -0.454 local terms energy: -102.926855 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -19.939 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: 1 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -192.502075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.502075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.502075 (E_RNA) where: Base-Base interactions energy: -108.801 where: short stacking energy: -64.609 Base-Backbone interact. energy: -1.799 local terms energy: -81.901708 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -13.730 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: 10 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -133.486228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.486228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.486228 (E_RNA) where: Base-Base interactions energy: -57.672 where: short stacking energy: -40.801 Base-Backbone interact. energy: 1.077 local terms energy: -76.891073 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -3.526 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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -122.037690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.037690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.037690 (E_RNA) where: Base-Base interactions energy: -49.778 where: short stacking energy: -43.770 Base-Backbone interact. energy: -0.101 local terms energy: -72.158865 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -10.488 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -10.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -123.022436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.022436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.022436 (E_RNA) where: Base-Base interactions energy: -60.095 where: short stacking energy: -40.108 Base-Backbone interact. energy: -0.036 local terms energy: -62.891268 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -18.454 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -7.320 tors. eta vs tors. theta energy: 0.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -105.348051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.348051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.348051 (E_RNA) where: Base-Base interactions energy: -30.328 where: short stacking energy: -23.275 Base-Backbone interact. energy: -0.051 local terms energy: -74.969716 where: bonds (distance) C4'-P energy: -16.373 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -397.824338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.824338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.824338 (E_RNA) where: Base-Base interactions energy: -269.132 where: short stacking energy: -116.758 Base-Backbone interact. energy: -0.004 local terms energy: -128.688345 where: bonds (distance) C4'-P energy: -26.486 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -379.012120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.012120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.012120 (E_RNA) where: Base-Base interactions energy: -258.841 where: short stacking energy: -118.545 Base-Backbone interact. energy: -0.397 local terms energy: -119.774588 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -36.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -374.547949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.547949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.547949 (E_RNA) where: Base-Base interactions energy: -249.890 where: short stacking energy: -108.098 Base-Backbone interact. energy: -0.369 local terms energy: -124.289478 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -34.061 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: 4, replica: 5 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -320.102365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.102365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.102365 (E_RNA) where: Base-Base interactions energy: -213.586 where: short stacking energy: -100.425 Base-Backbone interact. energy: -0.377 local terms energy: -106.139841 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -30.516 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: 125 Temperature: 1.100000 Total energy: -294.904907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.904907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.904907 (E_RNA) where: Base-Base interactions energy: -192.111 where: short stacking energy: -90.019 Base-Backbone interact. energy: -0.157 local terms energy: -102.637213 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -28.088 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: 1 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -230.151101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.151101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.151101 (E_RNA) where: Base-Base interactions energy: -126.676 where: short stacking energy: -77.379 Base-Backbone interact. energy: -0.115 local terms energy: -103.360094 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -19.756 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: 10 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -132.913233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.913233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.913233 (E_RNA) where: Base-Base interactions energy: -61.782 where: short stacking energy: -57.127 Base-Backbone interact. energy: -0.050 local terms energy: -71.080760 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -1.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -118.829968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.829968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.829968 (E_RNA) where: Base-Base interactions energy: -45.265 where: short stacking energy: -31.016 Base-Backbone interact. energy: -0.304 local terms energy: -73.261348 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -5.974 tors. eta vs tors. theta energy: -0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -123.265763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.265763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.265763 (E_RNA) where: Base-Base interactions energy: -64.507 where: short stacking energy: -51.471 Base-Backbone interact. energy: 1.633 local terms energy: -60.391259 where: bonds (distance) C4'-P energy: -19.807 bonds (distance) P-C4' energy: -18.671 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -4.146 tors. eta vs tors. theta energy: -1.740 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: 10, replica: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -113.714208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.714208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.714208 (E_RNA) where: Base-Base interactions energy: -54.576 where: short stacking energy: -27.534 Base-Backbone interact. energy: 2.432 local terms energy: -61.569563 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: 2.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -403.021552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.021552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.021552 (E_RNA) where: Base-Base interactions energy: -266.671 where: short stacking energy: -128.761 Base-Backbone interact. energy: -0.040 local terms energy: -136.310563 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -27.623 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -379.462921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.462921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.462921 (E_RNA) where: Base-Base interactions energy: -256.680 where: short stacking energy: -113.182 Base-Backbone interact. energy: -0.034 local terms energy: -122.748701 where: bonds (distance) C4'-P energy: -25.707 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -381.721139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.721139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.721139 (E_RNA) where: Base-Base interactions energy: -261.779 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.669 local terms energy: -119.272574 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -31.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -315.356463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.356463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.356463 (E_RNA) where: Base-Base interactions energy: -201.742 where: short stacking energy: -79.219 Base-Backbone interact. energy: -0.878 local terms energy: -112.737105 where: bonds (distance) C4'-P energy: -26.784 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -12.652 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: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -285.376971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.376971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.376971 (E_RNA) where: Base-Base interactions energy: -192.618 where: short stacking energy: -75.370 Base-Backbone interact. energy: 0.059 local terms energy: -92.817238 where: bonds (distance) C4'-P energy: -14.993 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -10.375 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: 6, replica: 1 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -226.425985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.425985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.425985 (E_RNA) where: Base-Base interactions energy: -129.931 where: short stacking energy: -67.836 Base-Backbone interact. energy: -0.072 local terms energy: -96.423026 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -11.942 tors. eta vs tors. theta energy: -18.712 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: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -127.175238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.175238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.175238 (E_RNA) where: Base-Base interactions energy: -52.041 where: short stacking energy: -43.462 Base-Backbone interact. energy: 1.723 local terms energy: -76.856397 where: bonds (distance) C4'-P energy: -24.297 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -14.667 tors. eta vs tors. theta energy: -3.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -113.415696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.415696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.415696 (E_RNA) where: Base-Base interactions energy: -41.730 where: short stacking energy: -34.879 Base-Backbone interact. energy: -0.451 local terms energy: -71.234447 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -11.203 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: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -115.794318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.794318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.794318 (E_RNA) where: Base-Base interactions energy: -53.295 where: short stacking energy: -39.449 Base-Backbone interact. energy: -1.787 local terms energy: -60.711586 where: bonds (distance) C4'-P energy: -15.727 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -108.225022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.225022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.225022 (E_RNA) where: Base-Base interactions energy: -37.333 where: short stacking energy: -20.091 Base-Backbone interact. energy: 0.106 local terms energy: -70.998763 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -19.344 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: 4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -394.001995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.001995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.001995 (E_RNA) where: Base-Base interactions energy: -262.507 where: short stacking energy: -119.678 Base-Backbone interact. energy: -0.770 local terms energy: -130.724912 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.129 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: 127 Temperature: 0.950000 Total energy: -387.416774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.416774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.416774 (E_RNA) where: Base-Base interactions energy: -268.190 where: short stacking energy: -114.175 Base-Backbone interact. energy: -0.003 local terms energy: -119.224267 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -21.685 flat angles P-C4'-P energy: -18.336 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: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -380.194987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.194987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.194987 (E_RNA) where: Base-Base interactions energy: -261.882 where: short stacking energy: -118.006 Base-Backbone interact. energy: -0.476 local terms energy: -117.836539 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -34.948 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: 5 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -309.708271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.708271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.708271 (E_RNA) where: Base-Base interactions energy: -201.097 where: short stacking energy: -98.308 Base-Backbone interact. energy: -0.599 local terms energy: -108.011516 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -12.544 tors. eta vs tors. theta energy: -29.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -282.538640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.538640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.538640 (E_RNA) where: Base-Base interactions energy: -178.645 where: short stacking energy: -87.393 Base-Backbone interact. energy: -0.560 local terms energy: -103.333864 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -23.542 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: 1 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -236.106995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.106995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.106995 (E_RNA) where: Base-Base interactions energy: -134.577 where: short stacking energy: -64.233 Base-Backbone interact. energy: 0.289 local terms energy: -101.818460 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -19.795 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -20.633 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: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -134.203190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.203190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.203190 (E_RNA) where: Base-Base interactions energy: -57.170 where: short stacking energy: -30.494 Base-Backbone interact. energy: -0.692 local terms energy: -76.340779 where: bonds (distance) C4'-P energy: -16.163 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -130.827142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.827142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.827142 (E_RNA) where: Base-Base interactions energy: -45.680 where: short stacking energy: -45.680 Base-Backbone interact. energy: -0.012 local terms energy: -85.134666 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -9.401 tors. eta vs tors. theta energy: -8.442 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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -108.592322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.592322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.592322 (E_RNA) where: Base-Base interactions energy: -46.496 where: short stacking energy: -40.574 Base-Backbone interact. energy: 0.734 local terms energy: -62.829910 where: bonds (distance) C4'-P energy: -9.476 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -7.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -115.039669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.039669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.039669 (E_RNA) where: Base-Base interactions energy: -48.180 where: short stacking energy: -48.124 Base-Backbone interact. energy: 0.246 local terms energy: -67.105803 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -6.458 tors. eta vs tors. theta energy: -6.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -391.956541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.956541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.956541 (E_RNA) where: Base-Base interactions energy: -262.144 where: short stacking energy: -120.883 Base-Backbone interact. energy: -0.096 local terms energy: -129.717107 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -28.068 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -390.315990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.315990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.315990 (E_RNA) where: Base-Base interactions energy: -262.547 where: short stacking energy: -120.879 Base-Backbone interact. energy: -0.247 local terms energy: -127.522839 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -36.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -381.715883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.715883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.715883 (E_RNA) where: Base-Base interactions energy: -252.963 where: short stacking energy: -119.515 Base-Backbone interact. energy: -0.269 local terms energy: -128.483640 where: bonds (distance) C4'-P energy: -22.013 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -336.993118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.993118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.993118 (E_RNA) where: Base-Base interactions energy: -226.863 where: short stacking energy: -101.903 Base-Backbone interact. energy: -0.656 local terms energy: -109.474432 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -33.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -285.491350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.491350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.491350 (E_RNA) where: Base-Base interactions energy: -185.022 where: short stacking energy: -87.520 Base-Backbone interact. energy: -0.060 local terms energy: -100.410218 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -15.746 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: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -228.746355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.746355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.746355 (E_RNA) where: Base-Base interactions energy: -130.075 where: short stacking energy: -68.875 Base-Backbone interact. energy: 1.550 local terms energy: -100.220932 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -18.994 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: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -146.509270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.509270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.509270 (E_RNA) where: Base-Base interactions energy: -64.235 where: short stacking energy: -39.763 Base-Backbone interact. energy: -0.302 local terms energy: -81.972041 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -15.905 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -9.852 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: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -148.026915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.026915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.026915 (E_RNA) where: Base-Base interactions energy: -79.193 where: short stacking energy: -38.695 Base-Backbone interact. energy: -0.935 local terms energy: -67.898655 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -19.151 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -9.591 tors. eta vs tors. theta energy: -0.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -119.800873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.800873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.800873 (E_RNA) where: Base-Base interactions energy: -54.090 where: short stacking energy: -37.440 Base-Backbone interact. energy: -0.716 local terms energy: -64.995224 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -109.584673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.584673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.584673 (E_RNA) where: Base-Base interactions energy: -29.903 where: short stacking energy: -22.784 Base-Backbone interact. energy: -0.286 local terms energy: -79.395675 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: 1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -393.837335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.837335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.837335 (E_RNA) where: Base-Base interactions energy: -261.429 where: short stacking energy: -113.081 Base-Backbone interact. energy: -0.003 local terms energy: -132.405473 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -35.310 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: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -384.543214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.543214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.543214 (E_RNA) where: Base-Base interactions energy: -257.221 where: short stacking energy: -117.945 Base-Backbone interact. energy: -0.501 local terms energy: -126.821385 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -27.618 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -12.370 tors. eta vs tors. theta energy: -40.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -372.184857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.184857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.184857 (E_RNA) where: Base-Base interactions energy: -246.046 where: short stacking energy: -109.642 Base-Backbone interact. energy: -0.180 local terms energy: -125.958795 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -35.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -329.718255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.718255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.718255 (E_RNA) where: Base-Base interactions energy: -222.918 where: short stacking energy: -91.657 Base-Backbone interact. energy: -0.323 local terms energy: -106.476836 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -24.154 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: 129 Temperature: 1.100000 Total energy: -283.129741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.129741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.129741 (E_RNA) where: Base-Base interactions energy: -181.639 where: short stacking energy: -80.212 Base-Backbone interact. energy: -0.167 local terms energy: -101.323355 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -24.591 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: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -213.591920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.591920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.591920 (E_RNA) where: Base-Base interactions energy: -127.083 where: short stacking energy: -72.206 Base-Backbone interact. energy: -0.203 local terms energy: -86.306550 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -14.320 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -20.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -173.918073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.918073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.918073 (E_RNA) where: Base-Base interactions energy: -85.905 where: short stacking energy: -51.994 Base-Backbone interact. energy: -0.308 local terms energy: -87.705267 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -8.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -195.572838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.572838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.572838 (E_RNA) where: Base-Base interactions energy: -111.538 where: short stacking energy: -66.024 Base-Backbone interact. energy: -0.081 local terms energy: -83.953249 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -19.049 flat angles P-C4'-P energy: -12.063 tors. eta vs tors. theta energy: -12.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -128.970980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.970980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.970980 (E_RNA) where: Base-Base interactions energy: -61.316 where: short stacking energy: -49.667 Base-Backbone interact. energy: -0.505 local terms energy: -67.149261 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -18.482 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: 2.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -120.262182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.262182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.262182 (E_RNA) where: Base-Base interactions energy: -50.383 where: short stacking energy: -48.814 Base-Backbone interact. energy: -0.279 local terms energy: -69.600946 where: bonds (distance) C4'-P energy: -14.568 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -11.255 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -397.897315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.897315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.897315 (E_RNA) where: Base-Base interactions energy: -261.435 where: short stacking energy: -121.189 Base-Backbone interact. energy: -0.005 local terms energy: -136.456500 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -38.953 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: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -373.730247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.730247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.730247 (E_RNA) where: Base-Base interactions energy: -255.641 where: short stacking energy: -109.139 Base-Backbone interact. energy: -0.235 local terms energy: -117.853890 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -30.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -334.847991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.847991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.847991 (E_RNA) where: Base-Base interactions energy: -229.094 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.176 local terms energy: -105.577572 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -17.266 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: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -374.777226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.777226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.777226 (E_RNA) where: Base-Base interactions energy: -252.551 where: short stacking energy: -109.622 Base-Backbone interact. energy: -1.617 local terms energy: -120.609067 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.818 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: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -291.702652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.702652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.702652 (E_RNA) where: Base-Base interactions energy: -184.302 where: short stacking energy: -88.888 Base-Backbone interact. energy: -0.750 local terms energy: -106.650139 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -28.919 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: 1 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -224.856627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.856627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.856627 (E_RNA) where: Base-Base interactions energy: -138.137 where: short stacking energy: -78.382 Base-Backbone interact. energy: -0.047 local terms energy: -86.672673 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -17.101 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: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -182.087070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.087070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.087070 (E_RNA) where: Base-Base interactions energy: -104.330 where: short stacking energy: -44.574 Base-Backbone interact. energy: 0.591 local terms energy: -78.347843 where: bonds (distance) C4'-P energy: -18.653 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -10.224 tors. eta vs tors. theta energy: -7.191 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: 10 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -136.906745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.906745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.906745 (E_RNA) where: Base-Base interactions energy: -75.272 where: short stacking energy: -30.243 Base-Backbone interact. energy: -1.104 local terms energy: -60.530455 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -18.868 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -7.502 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: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -119.509529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.509529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.509529 (E_RNA) where: Base-Base interactions energy: -47.414 where: short stacking energy: -40.966 Base-Backbone interact. energy: -0.648 local terms energy: -71.447860 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -7.476 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -109.758733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.758733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.758733 (E_RNA) where: Base-Base interactions energy: -41.554 where: short stacking energy: -32.141 Base-Backbone interact. energy: -0.171 local terms energy: -68.033800 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -380.472573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.472573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.472573 (E_RNA) where: Base-Base interactions energy: -257.610 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.145 local terms energy: -122.716725 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -377.178014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.178014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.178014 (E_RNA) where: Base-Base interactions energy: -254.485 where: short stacking energy: -115.406 Base-Backbone interact. energy: -0.409 local terms energy: -122.284662 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -36.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -329.393043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.393043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.393043 (E_RNA) where: Base-Base interactions energy: -212.589 where: short stacking energy: -101.220 Base-Backbone interact. energy: -0.252 local terms energy: -116.552328 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -374.314686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.314686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.314686 (E_RNA) where: Base-Base interactions energy: -247.991 where: short stacking energy: -112.689 Base-Backbone interact. energy: -0.001 local terms energy: -126.323065 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -35.973 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: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -287.569359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.569359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.569359 (E_RNA) where: Base-Base interactions energy: -182.268 where: short stacking energy: -73.365 Base-Backbone interact. energy: -0.353 local terms energy: -104.949164 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -19.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -206.532502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.532502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.532502 (E_RNA) where: Base-Base interactions energy: -126.829 where: short stacking energy: -74.907 Base-Backbone interact. energy: -0.262 local terms energy: -79.441659 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -14.803 flat angles C4'-P-C4' energy: -17.334 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -14.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -191.967199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.967199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.967199 (E_RNA) where: Base-Base interactions energy: -112.771 where: short stacking energy: -58.942 Base-Backbone interact. energy: 0.399 local terms energy: -79.595220 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -19.410 flat angles P-C4'-P energy: -7.155 tors. eta vs tors. theta energy: -15.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -121.407907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.407907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.407907 (E_RNA) where: Base-Base interactions energy: -43.937 where: short stacking energy: -43.903 Base-Backbone interact. energy: -0.103 local terms energy: -77.367737 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -8.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -152.028101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.028101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.028101 (E_RNA) where: Base-Base interactions energy: -80.695 where: short stacking energy: -43.035 Base-Backbone interact. energy: -0.963 local terms energy: -70.370185 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -10.343 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -1.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -104.154966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.154966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.154966 (E_RNA) where: Base-Base interactions energy: -36.551 where: short stacking energy: -36.034 Base-Backbone interact. energy: 1.028 local terms energy: -68.631415 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -5.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -390.912350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.912350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.912350 (E_RNA) where: Base-Base interactions energy: -267.611 where: short stacking energy: -122.109 Base-Backbone interact. energy: -0.949 local terms energy: -122.353169 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -36.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -375.923700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.923700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.923700 (E_RNA) where: Base-Base interactions energy: -258.098 where: short stacking energy: -110.571 Base-Backbone interact. energy: -0.010 local terms energy: -117.815929 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -33.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -373.041203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.041203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.041203 (E_RNA) where: Base-Base interactions energy: -251.822 where: short stacking energy: -109.349 Base-Backbone interact. energy: -0.234 local terms energy: -120.985249 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -21.977 tors. eta vs tors. theta energy: -30.111 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: 5 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -327.715232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.715232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.715232 (E_RNA) where: Base-Base interactions energy: -219.976 where: short stacking energy: -100.479 Base-Backbone interact. energy: -0.130 local terms energy: -107.609757 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -26.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -281.778307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.778307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.778307 (E_RNA) where: Base-Base interactions energy: -179.619 where: short stacking energy: -74.671 Base-Backbone interact. energy: 1.213 local terms energy: -103.372417 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -220.824891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.824891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.824891 (E_RNA) where: Base-Base interactions energy: -128.458 where: short stacking energy: -61.887 Base-Backbone interact. energy: -0.268 local terms energy: -92.098483 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -18.556 flat angles P-C4'-P energy: -16.586 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: 7, replica: 6 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -154.922563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.922563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.922563 (E_RNA) where: Base-Base interactions energy: -84.171 where: short stacking energy: -46.500 Base-Backbone interact. energy: -0.141 local terms energy: -70.609879 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -18.965 flat angles P-C4'-P energy: -8.103 tors. eta vs tors. theta energy: -9.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -124.947551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.947551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.947551 (E_RNA) where: Base-Base interactions energy: -43.530 where: short stacking energy: -37.679 Base-Backbone interact. energy: 0.499 local terms energy: -81.917013 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -23.134 flat angles P-C4'-P energy: -14.579 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: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -127.447874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.447874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.447874 (E_RNA) where: Base-Base interactions energy: -44.311 where: short stacking energy: -44.251 Base-Backbone interact. energy: -0.285 local terms energy: -82.852373 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -6.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -128.729158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.729158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.729158 (E_RNA) where: Base-Base interactions energy: -45.970 where: short stacking energy: -31.991 Base-Backbone interact. energy: -0.784 local terms energy: -81.975147 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -9.024 tors. eta vs tors. theta energy: -2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -392.585395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.585395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.585395 (E_RNA) where: Base-Base interactions energy: -272.299 where: short stacking energy: -122.649 Base-Backbone interact. energy: -0.000 local terms energy: -120.286144 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -36.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -381.275494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.275494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.275494 (E_RNA) where: Base-Base interactions energy: -260.890 where: short stacking energy: -110.560 Base-Backbone interact. energy: -0.003 local terms energy: -120.381659 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -25.137 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -378.065209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.065209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.065209 (E_RNA) where: Base-Base interactions energy: -267.554 where: short stacking energy: -112.977 Base-Backbone interact. energy: -0.407 local terms energy: -110.103939 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -22.684 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -333.279604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.279604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.279604 (E_RNA) where: Base-Base interactions energy: -225.484 where: short stacking energy: -87.244 Base-Backbone interact. energy: -1.067 local terms energy: -106.728525 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -28.036 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: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -262.324890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.324890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.324890 (E_RNA) where: Base-Base interactions energy: -160.008 where: short stacking energy: -70.548 Base-Backbone interact. energy: -1.108 local terms energy: -101.209028 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -226.613476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.613476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.613476 (E_RNA) where: Base-Base interactions energy: -130.854 where: short stacking energy: -77.262 Base-Backbone interact. energy: -0.771 local terms energy: -94.988458 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -178.479432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.479432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.479432 (E_RNA) where: Base-Base interactions energy: -105.449 where: short stacking energy: -58.791 Base-Backbone interact. energy: -0.392 local terms energy: -72.639154 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -16.492 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -16.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -146.079742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.079742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.079742 (E_RNA) where: Base-Base interactions energy: -73.738 where: short stacking energy: -40.599 Base-Backbone interact. energy: 0.161 local terms energy: -72.502989 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -114.111747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.111747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.111747 (E_RNA) where: Base-Base interactions energy: -43.814 where: short stacking energy: -33.685 Base-Backbone interact. energy: 1.027 local terms energy: -71.324689 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -11.444 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -105.078883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.078883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.078883 (E_RNA) where: Base-Base interactions energy: -40.618 where: short stacking energy: -26.885 Base-Backbone interact. energy: -0.964 local terms energy: -63.497259 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -11.374 flat angles P-C4'-P energy: -8.884 tors. eta vs tors. theta energy: -1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -387.490898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.490898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.490898 (E_RNA) where: Base-Base interactions energy: -266.237 where: short stacking energy: -118.573 Base-Backbone interact. energy: -0.269 local terms energy: -120.984576 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -15.164 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: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -391.350801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.350801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.350801 (E_RNA) where: Base-Base interactions energy: -268.105 where: short stacking energy: -121.182 Base-Backbone interact. energy: -0.144 local terms energy: -123.101850 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -18.865 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -367.903505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.903505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.903505 (E_RNA) where: Base-Base interactions energy: -250.913 where: short stacking energy: -107.436 Base-Backbone interact. energy: -0.462 local terms energy: -116.528702 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -29.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -328.727208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.727208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.727208 (E_RNA) where: Base-Base interactions energy: -228.142 where: short stacking energy: -86.173 Base-Backbone interact. energy: -0.346 local terms energy: -100.238501 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -278.204902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.204902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.204902 (E_RNA) where: Base-Base interactions energy: -175.016 where: short stacking energy: -89.826 Base-Backbone interact. energy: -0.286 local terms energy: -102.902748 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -24.234 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: 6, replica: 1 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -220.233228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.233228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.233228 (E_RNA) where: Base-Base interactions energy: -126.022 where: short stacking energy: -68.685 Base-Backbone interact. energy: -0.709 local terms energy: -93.502187 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -18.841 flat angles C4'-P-C4' energy: -19.227 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -20.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -170.651864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.651864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.651864 (E_RNA) where: Base-Base interactions energy: -91.410 where: short stacking energy: -47.302 Base-Backbone interact. energy: 0.070 local terms energy: -79.310935 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -13.159 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -10.822 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: 9 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -126.163677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.163677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.163677 (E_RNA) where: Base-Base interactions energy: -46.390 where: short stacking energy: -37.665 Base-Backbone interact. energy: -0.247 local terms energy: -79.526782 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -2.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -108.158674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.158674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.158674 (E_RNA) where: Base-Base interactions energy: -43.195 where: short stacking energy: -39.484 Base-Backbone interact. energy: 0.945 local terms energy: -65.908995 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -17.469 flat angles C4'-P-C4' energy: -17.185 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -4.502 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: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -105.038011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.038011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.038011 (E_RNA) where: Base-Base interactions energy: -27.003 where: short stacking energy: -27.003 Base-Backbone interact. energy: 0.661 local terms energy: -78.695438 where: bonds (distance) C4'-P energy: -19.045 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -5.965 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: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -393.950960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.950960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.950960 (E_RNA) where: Base-Base interactions energy: -260.431 where: short stacking energy: -116.353 Base-Backbone interact. energy: -2.624 local terms energy: -130.895374 where: bonds (distance) C4'-P energy: -23.483 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -381.459435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.459435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.459435 (E_RNA) where: Base-Base interactions energy: -258.583 where: short stacking energy: -115.844 Base-Backbone interact. energy: -0.095 local terms energy: -122.781104 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -360.924821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.924821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.924821 (E_RNA) where: Base-Base interactions energy: -243.858 where: short stacking energy: -103.040 Base-Backbone interact. energy: -0.055 local terms energy: -117.011757 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -31.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -347.113282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.113282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.113282 (E_RNA) where: Base-Base interactions energy: -236.023 where: short stacking energy: -102.989 Base-Backbone interact. energy: -0.349 local terms energy: -110.740929 where: bonds (distance) C4'-P energy: -16.689 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -15.725 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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -276.882259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.882259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.882259 (E_RNA) where: Base-Base interactions energy: -172.255 where: short stacking energy: -90.313 Base-Backbone interact. energy: -0.156 local terms energy: -104.472013 where: bonds (distance) C4'-P energy: -18.200 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -25.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -143.109699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.109699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.109699 (E_RNA) where: Base-Base interactions energy: -50.450 where: short stacking energy: -48.581 Base-Backbone interact. energy: -0.895 local terms energy: -91.764723 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -13.563 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: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -206.899972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.899972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.899972 (E_RNA) where: Base-Base interactions energy: -111.813 where: short stacking energy: -56.351 Base-Backbone interact. energy: -1.660 local terms energy: -93.426925 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -19.026 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -12.130 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: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -130.256345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.256345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.256345 (E_RNA) where: Base-Base interactions energy: -50.063 where: short stacking energy: -28.494 Base-Backbone interact. energy: -0.903 local terms energy: -79.290077 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -15.705 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -7.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -106.270386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.270386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.270386 (E_RNA) where: Base-Base interactions energy: -40.057 where: short stacking energy: -36.561 Base-Backbone interact. energy: 0.703 local terms energy: -66.916419 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -16.158 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: 2.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -112.238924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.238924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.238924 (E_RNA) where: Base-Base interactions energy: -41.574 where: short stacking energy: -29.183 Base-Backbone interact. energy: -1.157 local terms energy: -69.508617 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -11.487 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -15.379 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: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -402.419594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.419594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.419594 (E_RNA) where: Base-Base interactions energy: -279.753 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.302 local terms energy: -122.364135 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -28.198 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -38.521 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: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -388.753062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.753062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.753062 (E_RNA) where: Base-Base interactions energy: -259.397 where: short stacking energy: -114.030 Base-Backbone interact. energy: -0.604 local terms energy: -128.752051 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -36.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -382.205890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.205890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.205890 (E_RNA) where: Base-Base interactions energy: -256.267 where: short stacking energy: -111.870 Base-Backbone interact. energy: -0.739 local terms energy: -125.199846 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -301.888031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.888031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.888031 (E_RNA) where: Base-Base interactions energy: -189.564 where: short stacking energy: -87.785 Base-Backbone interact. energy: 0.487 local terms energy: -112.810971 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -22.354 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -26.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -294.540239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.540239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.540239 (E_RNA) where: Base-Base interactions energy: -187.884 where: short stacking energy: -88.555 Base-Backbone interact. energy: -0.371 local terms energy: -106.285116 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -16.918 tors. eta vs tors. theta energy: -23.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -146.268051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.268051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.268051 (E_RNA) where: Base-Base interactions energy: -61.415 where: short stacking energy: -57.896 Base-Backbone interact. energy: -0.340 local terms energy: -84.513028 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -7.908 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: 7, replica: 1 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -212.162443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.162443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.162443 (E_RNA) where: Base-Base interactions energy: -126.387 where: short stacking energy: -74.990 Base-Backbone interact. energy: -0.681 local terms energy: -85.094497 where: bonds (distance) C4'-P energy: -14.773 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -13.838 tors. eta vs tors. theta energy: -13.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -124.613183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.613183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.613183 (E_RNA) where: Base-Base interactions energy: -42.091 where: short stacking energy: -41.706 Base-Backbone interact. energy: -0.894 local terms energy: -81.628608 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -118.403480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.403480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.403480 (E_RNA) where: Base-Base interactions energy: -52.842 where: short stacking energy: -51.337 Base-Backbone interact. energy: -1.229 local terms energy: -64.332215 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -7.485 tors. eta vs tors. theta energy: -6.593 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: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -131.989309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.989309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.989309 (E_RNA) where: Base-Base interactions energy: -57.857 where: short stacking energy: -30.871 Base-Backbone interact. energy: -0.317 local terms energy: -73.815365 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: 0.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -387.405229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.405229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.405229 (E_RNA) where: Base-Base interactions energy: -265.415 where: short stacking energy: -118.749 Base-Backbone interact. energy: -0.097 local terms energy: -121.892873 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: -37.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -386.413243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.413243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.413243 (E_RNA) where: Base-Base interactions energy: -267.049 where: short stacking energy: -124.044 Base-Backbone interact. energy: -0.003 local terms energy: -119.361009 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -19.243 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: 3, replica: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -373.595358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.595358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.595358 (E_RNA) where: Base-Base interactions energy: -254.534 where: short stacking energy: -115.029 Base-Backbone interact. energy: -0.721 local terms energy: -118.340416 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -22.160 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -321.912731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.912731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.912731 (E_RNA) where: Base-Base interactions energy: -219.417 where: short stacking energy: -100.851 Base-Backbone interact. energy: 1.728 local terms energy: -104.224340 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -17.013 flat angles C4'-P-C4' energy: -18.408 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -311.390846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.390846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.390846 (E_RNA) where: Base-Base interactions energy: -203.962 where: short stacking energy: -92.612 Base-Backbone interact. energy: -0.029 local terms energy: -107.400111 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -19.826 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -30.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -224.201725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.201725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.201725 (E_RNA) where: Base-Base interactions energy: -136.691 where: short stacking energy: -68.604 Base-Backbone interact. energy: 1.572 local terms energy: -89.082425 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -14.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -155.262752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.262752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.262752 (E_RNA) where: Base-Base interactions energy: -73.150 where: short stacking energy: -51.870 Base-Backbone interact. energy: -0.039 local terms energy: -82.073570 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -13.762 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -15.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -118.248327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.248327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.248327 (E_RNA) where: Base-Base interactions energy: -43.089 where: short stacking energy: -35.887 Base-Backbone interact. energy: 0.714 local terms energy: -75.872977 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -10.567 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: 9, replica: 8 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -112.552146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.552146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.552146 (E_RNA) where: Base-Base interactions energy: -31.569 where: short stacking energy: -27.608 Base-Backbone interact. energy: -0.318 local terms energy: -80.664971 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -24.344 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -9.065 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: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -112.541306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.541306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.541306 (E_RNA) where: Base-Base interactions energy: -43.438 where: short stacking energy: -25.768 Base-Backbone interact. energy: -0.454 local terms energy: -68.649640 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -384.663642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.663642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.663642 (E_RNA) where: Base-Base interactions energy: -263.077 where: short stacking energy: -115.447 Base-Backbone interact. energy: -0.354 local terms energy: -121.232290 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -30.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -381.206981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.206981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.206981 (E_RNA) where: Base-Base interactions energy: -259.222 where: short stacking energy: -118.900 Base-Backbone interact. energy: -0.001 local terms energy: -121.983266 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -17.451 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: 3, replica: 7 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -382.939983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.939983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.939983 (E_RNA) where: Base-Base interactions energy: -259.841 where: short stacking energy: -117.782 Base-Backbone interact. energy: 0.233 local terms energy: -123.331879 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -336.186377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.186377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.186377 (E_RNA) where: Base-Base interactions energy: -217.582 where: short stacking energy: -109.790 Base-Backbone interact. energy: -0.514 local terms energy: -118.090380 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -297.960690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.960690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.960690 (E_RNA) where: Base-Base interactions energy: -189.503 where: short stacking energy: -84.860 Base-Backbone interact. energy: -0.986 local terms energy: -107.471541 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -214.411040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.411040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.411040 (E_RNA) where: Base-Base interactions energy: -113.108 where: short stacking energy: -81.055 Base-Backbone interact. energy: -0.198 local terms energy: -101.104825 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -171.352311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.352311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.352311 (E_RNA) where: Base-Base interactions energy: -95.918 where: short stacking energy: -54.202 Base-Backbone interact. energy: 4.954 local terms energy: -80.388045 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -6.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -119.887684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.887684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.887684 (E_RNA) where: Base-Base interactions energy: -56.475 where: short stacking energy: -42.622 Base-Backbone interact. energy: 0.032 local terms energy: -63.445379 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -18.108 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: 1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -110.628032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.628032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.628032 (E_RNA) where: Base-Base interactions energy: -42.026 where: short stacking energy: -39.809 Base-Backbone interact. energy: -0.212 local terms energy: -68.389762 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -16.289 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -111.378520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.378520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.378520 (E_RNA) where: Base-Base interactions energy: -37.060 where: short stacking energy: -35.592 Base-Backbone interact. energy: 0.672 local terms energy: -74.990216 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -15.511 flat angles C4'-P-C4' energy: -18.983 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -4.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -395.747289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.747289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.747289 (E_RNA) where: Base-Base interactions energy: -266.008 where: short stacking energy: -119.079 Base-Backbone interact. energy: -0.283 local terms energy: -129.456687 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -20.874 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: 2, replica: 7 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -387.919331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.919331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.919331 (E_RNA) where: Base-Base interactions energy: -263.934 where: short stacking energy: -119.172 Base-Backbone interact. energy: -0.009 local terms energy: -123.975795 where: bonds (distance) C4'-P energy: -21.458 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -379.689165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.689165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.689165 (E_RNA) where: Base-Base interactions energy: -265.463 where: short stacking energy: -113.593 Base-Backbone interact. energy: -0.605 local terms energy: -113.621416 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -23.037 flat angles P-C4'-P energy: -16.138 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: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -341.068181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.068181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.068181 (E_RNA) where: Base-Base interactions energy: -231.890 where: short stacking energy: -106.371 Base-Backbone interact. energy: -0.981 local terms energy: -108.197427 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -16.911 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -295.178235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.178235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.178235 (E_RNA) where: Base-Base interactions energy: -181.579 where: short stacking energy: -90.529 Base-Backbone interact. energy: -0.430 local terms energy: -113.169023 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -35.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -196.253759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.253759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.253759 (E_RNA) where: Base-Base interactions energy: -107.762 where: short stacking energy: -57.214 Base-Backbone interact. energy: -0.139 local terms energy: -88.352549 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -10.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -130.964548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.964548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.964548 (E_RNA) where: Base-Base interactions energy: -57.531 where: short stacking energy: -27.364 Base-Backbone interact. energy: -2.236 local terms energy: -71.197216 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -7.712 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: 8, replica: 9 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -119.741310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.741310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.741310 (E_RNA) where: Base-Base interactions energy: -47.729 where: short stacking energy: -44.653 Base-Backbone interact. energy: -0.012 local terms energy: -72.000030 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -15.358 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -119.722509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.722509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.722509 (E_RNA) where: Base-Base interactions energy: -44.632 where: short stacking energy: -38.411 Base-Backbone interact. energy: -0.194 local terms energy: -74.896793 where: bonds (distance) C4'-P energy: -15.264 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -5.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -101.796784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.796784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.796784 (E_RNA) where: Base-Base interactions energy: -42.865 where: short stacking energy: -39.615 Base-Backbone interact. energy: 0.619 local terms energy: -59.550620 where: bonds (distance) C4'-P energy: -10.366 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -2.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -398.538110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.538110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.538110 (E_RNA) where: Base-Base interactions energy: -270.393 where: short stacking energy: -126.952 Base-Backbone interact. energy: -0.485 local terms energy: -127.659737 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -37.732 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: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -387.211339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.211339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.211339 (E_RNA) where: Base-Base interactions energy: -258.386 where: short stacking energy: -110.321 Base-Backbone interact. energy: -0.001 local terms energy: -128.824397 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -16.582 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: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -342.530276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.530276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.530276 (E_RNA) where: Base-Base interactions energy: -230.032 where: short stacking energy: -101.898 Base-Backbone interact. energy: -0.003 local terms energy: -112.495186 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -368.204045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.204045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.204045 (E_RNA) where: Base-Base interactions energy: -244.034 where: short stacking energy: -105.508 Base-Backbone interact. energy: -0.186 local terms energy: -123.984497 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -21.935 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: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -304.278197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.278197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.278197 (E_RNA) where: Base-Base interactions energy: -195.687 where: short stacking energy: -86.336 Base-Backbone interact. energy: -0.515 local terms energy: -108.075891 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -23.286 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -27.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -201.016929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.016929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.016929 (E_RNA) where: Base-Base interactions energy: -113.097 where: short stacking energy: -55.371 Base-Backbone interact. energy: 0.172 local terms energy: -88.091808 where: bonds (distance) C4'-P energy: -14.035 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -8.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -121.888120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.888120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.888120 (E_RNA) where: Base-Base interactions energy: -43.125 where: short stacking energy: -30.456 Base-Backbone interact. energy: -0.225 local terms energy: -78.537468 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -24.780 flat angles C4'-P-C4' energy: -19.885 flat angles P-C4'-P energy: -15.393 tors. eta vs tors. theta energy: 1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -122.650640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.650640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.650640 (E_RNA) where: Base-Base interactions energy: -54.059 where: short stacking energy: -41.990 Base-Backbone interact. energy: -0.090 local terms energy: -68.501994 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -1.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -113.549661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.549661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.549661 (E_RNA) where: Base-Base interactions energy: -44.231 where: short stacking energy: -35.318 Base-Backbone interact. energy: 1.014 local terms energy: -70.332811 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: 3.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -100.422228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.422228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.422228 (E_RNA) where: Base-Base interactions energy: -34.980 where: short stacking energy: -31.219 Base-Backbone interact. energy: 0.306 local terms energy: -65.747864 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -15.225 flat angles P-C4'-P energy: -2.541 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: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -395.680938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.680938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.680938 (E_RNA) where: Base-Base interactions energy: -264.688 where: short stacking energy: -124.609 Base-Backbone interact. energy: -0.008 local terms energy: -130.984610 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -35.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -378.543132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.543132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.543132 (E_RNA) where: Base-Base interactions energy: -257.718 where: short stacking energy: -116.082 Base-Backbone interact. energy: -0.297 local terms energy: -120.528229 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -34.062 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: 5 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -348.709453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.709453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.709453 (E_RNA) where: Base-Base interactions energy: -231.068 where: short stacking energy: -103.392 Base-Backbone interact. energy: 0.427 local terms energy: -118.068037 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -15.160 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: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -365.366473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.366473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.366473 (E_RNA) where: Base-Base interactions energy: -253.379 where: short stacking energy: -114.953 Base-Backbone interact. energy: -0.043 local terms energy: -111.944266 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -20.374 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -294.769020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.769020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.769020 (E_RNA) where: Base-Base interactions energy: -190.800 where: short stacking energy: -92.921 Base-Backbone interact. energy: -0.116 local terms energy: -103.853015 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -13.147 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: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -209.757910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.757910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.757910 (E_RNA) where: Base-Base interactions energy: -114.402 where: short stacking energy: -69.650 Base-Backbone interact. energy: -0.186 local terms energy: -95.169359 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -22.401 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -14.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -131.426901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.426901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.426901 (E_RNA) where: Base-Base interactions energy: -48.481 where: short stacking energy: -48.455 Base-Backbone interact. energy: 0.648 local terms energy: -83.594059 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -14.061 tors. eta vs tors. theta energy: -6.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -115.442276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.442276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.442276 (E_RNA) where: Base-Base interactions energy: -38.136 where: short stacking energy: -36.758 Base-Backbone interact. energy: -0.341 local terms energy: -76.965825 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -18.761 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -107.995674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.995674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.995674 (E_RNA) where: Base-Base interactions energy: -49.889 where: short stacking energy: -28.083 Base-Backbone interact. energy: -0.750 local terms energy: -57.355953 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -5.971 tors. eta vs tors. theta energy: 8.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -101.836486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.836486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.836486 (E_RNA) where: Base-Base interactions energy: -35.437 where: short stacking energy: -28.012 Base-Backbone interact. energy: 2.976 local terms energy: -69.375779 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -10.689 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: 0.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -392.941034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.941034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.941034 (E_RNA) where: Base-Base interactions energy: -273.396 where: short stacking energy: -117.746 Base-Backbone interact. energy: -0.240 local terms energy: -119.304976 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -390.440479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.440479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.440479 (E_RNA) where: Base-Base interactions energy: -264.060 where: short stacking energy: -117.274 Base-Backbone interact. energy: -0.621 local terms energy: -125.759804 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -350.007123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.007123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.007123 (E_RNA) where: Base-Base interactions energy: -232.189 where: short stacking energy: -92.593 Base-Backbone interact. energy: -0.126 local terms energy: -117.692050 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -365.602218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.602218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.602218 (E_RNA) where: Base-Base interactions energy: -245.608 where: short stacking energy: -112.659 Base-Backbone interact. energy: -0.126 local terms energy: -119.867619 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -292.300792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.300792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.300792 (E_RNA) where: Base-Base interactions energy: -187.543 where: short stacking energy: -85.271 Base-Backbone interact. energy: -0.369 local terms energy: -104.388822 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -24.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -211.990328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.990328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.990328 (E_RNA) where: Base-Base interactions energy: -125.919 where: short stacking energy: -68.033 Base-Backbone interact. energy: -0.229 local terms energy: -85.842426 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -17.501 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -17.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -122.694243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.694243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.694243 (E_RNA) where: Base-Base interactions energy: -57.934 where: short stacking energy: -40.252 Base-Backbone interact. energy: -0.238 local terms energy: -64.522227 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -4.606 tors. eta vs tors. theta energy: -0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -181.675717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.675717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.675717 (E_RNA) where: Base-Base interactions energy: -99.712 where: short stacking energy: -40.241 Base-Backbone interact. energy: -0.252 local terms energy: -81.711877 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -11.700 tors. eta vs tors. theta energy: -11.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -115.554659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.554659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.554659 (E_RNA) where: Base-Base interactions energy: -49.386 where: short stacking energy: -44.853 Base-Backbone interact. energy: -1.388 local terms energy: -64.780484 where: bonds (distance) C4'-P energy: -14.941 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -8.708 tors. eta vs tors. theta energy: 0.206 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: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -114.912527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.912527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.912527 (E_RNA) where: Base-Base interactions energy: -48.935 where: short stacking energy: -42.434 Base-Backbone interact. energy: -0.806 local terms energy: -65.171627 where: bonds (distance) C4'-P energy: -12.634 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -6.835 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -387.978629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.978629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.978629 (E_RNA) where: Base-Base interactions energy: -264.943 where: short stacking energy: -120.157 Base-Backbone interact. energy: -1.817 local terms energy: -121.218342 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -17.777 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: 143 Temperature: 0.950000 Total energy: -387.148620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.148620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.148620 (E_RNA) where: Base-Base interactions energy: -270.785 where: short stacking energy: -122.500 Base-Backbone interact. energy: -0.001 local terms energy: -116.362561 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -342.347322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.347322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.347322 (E_RNA) where: Base-Base interactions energy: -224.909 where: short stacking energy: -87.632 Base-Backbone interact. energy: 0.627 local terms energy: -118.064755 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -30.781 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: 143 Temperature: 1.050000 Total energy: -371.213083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.213083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.213083 (E_RNA) where: Base-Base interactions energy: -248.909 where: short stacking energy: -107.120 Base-Backbone interact. energy: -0.048 local terms energy: -122.255322 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -17.272 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: 5, replica: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -282.282489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.282489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.282489 (E_RNA) where: Base-Base interactions energy: -187.575 where: short stacking energy: -86.068 Base-Backbone interact. energy: -0.414 local terms energy: -94.293474 where: bonds (distance) C4'-P energy: -16.293 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -25.736 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: 1 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -226.764513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.764513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.764513 (E_RNA) where: Base-Base interactions energy: -135.865 where: short stacking energy: -87.049 Base-Backbone interact. energy: -0.072 local terms energy: -90.828204 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -14.954 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: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -129.804207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.804207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.804207 (E_RNA) where: Base-Base interactions energy: -53.143 where: short stacking energy: -37.789 Base-Backbone interact. energy: -0.455 local terms energy: -76.206304 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -18.010 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -2.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -176.581037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.581037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.581037 (E_RNA) where: Base-Base interactions energy: -96.434 where: short stacking energy: -47.392 Base-Backbone interact. energy: -0.243 local terms energy: -79.903541 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -13.698 tors. eta vs tors. theta energy: -8.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -136.908598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.908598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.908598 (E_RNA) where: Base-Base interactions energy: -58.746 where: short stacking energy: -47.747 Base-Backbone interact. energy: -0.147 local terms energy: -78.015391 where: bonds (distance) C4'-P energy: -24.103 bonds (distance) P-C4' energy: -14.296 flat angles C4'-P-C4' energy: -14.727 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -11.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -99.946349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.946349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.946349 (E_RNA) where: Base-Base interactions energy: -37.000 where: short stacking energy: -33.695 Base-Backbone interact. energy: -0.621 local terms energy: -62.325571 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -8.647 tors. eta vs tors. theta energy: 4.232 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: 144 Temperature: 0.900000 Total energy: -402.880491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.880491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.880491 (E_RNA) where: Base-Base interactions energy: -281.028 where: short stacking energy: -125.507 Base-Backbone interact. energy: -0.150 local terms energy: -121.701748 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -33.289 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: 7 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -390.774016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.774016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.774016 (E_RNA) where: Base-Base interactions energy: -268.667 where: short stacking energy: -116.811 Base-Backbone interact. energy: -0.344 local terms energy: -121.762101 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -36.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -366.974565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.974565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.974565 (E_RNA) where: Base-Base interactions energy: -248.575 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.170 local terms energy: -118.229081 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -18.222 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -16.692 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -328.998783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.998783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.998783 (E_RNA) where: Base-Base interactions energy: -215.668 where: short stacking energy: -84.977 Base-Backbone interact. energy: -1.293 local terms energy: -112.037802 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -30.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -294.011648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.011648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.011648 (E_RNA) where: Base-Base interactions energy: -194.623 where: short stacking energy: -77.624 Base-Backbone interact. energy: -0.825 local terms energy: -98.563576 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -14.573 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -211.012170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.012170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.012170 (E_RNA) where: Base-Base interactions energy: -135.514 where: short stacking energy: -76.116 Base-Backbone interact. energy: -0.151 local terms energy: -75.347275 where: bonds (distance) C4'-P energy: -12.089 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -11.774 flat angles P-C4'-P energy: -8.002 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -168.659001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.659001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.659001 (E_RNA) where: Base-Base interactions energy: -84.906 where: short stacking energy: -46.644 Base-Backbone interact. energy: -0.164 local terms energy: -83.589622 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -7.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -129.468894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.468894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.468894 (E_RNA) where: Base-Base interactions energy: -62.799 where: short stacking energy: -58.853 Base-Backbone interact. energy: -0.140 local terms energy: -66.530018 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -17.777 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -1.354 tors. eta vs tors. theta energy: -9.233 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: 144 Temperature: 1.300000 Total energy: -113.530416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.530416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.530416 (E_RNA) where: Base-Base interactions energy: -35.763 where: short stacking energy: -32.568 Base-Backbone interact. energy: 0.556 local terms energy: -78.323230 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -15.693 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: 1.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -107.759240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.759240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.759240 (E_RNA) where: Base-Base interactions energy: -33.433 where: short stacking energy: -30.280 Base-Backbone interact. energy: -0.173 local terms energy: -74.152909 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -18.663 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -393.405241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.405241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.405241 (E_RNA) where: Base-Base interactions energy: -266.686 where: short stacking energy: -121.538 Base-Backbone interact. energy: -0.041 local terms energy: -126.677894 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -393.092121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.092121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.092121 (E_RNA) where: Base-Base interactions energy: -265.945 where: short stacking energy: -113.274 Base-Backbone interact. energy: -0.335 local terms energy: -126.812395 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -377.110930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.110930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.110930 (E_RNA) where: Base-Base interactions energy: -259.589 where: short stacking energy: -109.155 Base-Backbone interact. energy: -0.694 local terms energy: -116.827620 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -287.762547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.762547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.762547 (E_RNA) where: Base-Base interactions energy: -176.131 where: short stacking energy: -86.713 Base-Backbone interact. energy: -0.115 local terms energy: -111.515913 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -25.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -306.886357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.886357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.886357 (E_RNA) where: Base-Base interactions energy: -195.588 where: short stacking energy: -83.978 Base-Backbone interact. energy: -0.037 local terms energy: -111.261470 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -12.263 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -201.395366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.395366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.395366 (E_RNA) where: Base-Base interactions energy: -106.145 where: short stacking energy: -60.092 Base-Backbone interact. energy: -0.814 local terms energy: -94.436334 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -10.926 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: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -196.041870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.041870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.041870 (E_RNA) where: Base-Base interactions energy: -105.937 where: short stacking energy: -59.638 Base-Backbone interact. energy: -0.170 local terms energy: -89.935136 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -14.402 tors. eta vs tors. theta energy: -15.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -120.321701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.321701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.321701 (E_RNA) where: Base-Base interactions energy: -44.643 where: short stacking energy: -45.343 Base-Backbone interact. energy: -0.171 local terms energy: -75.507764 where: bonds (distance) C4'-P energy: -16.587 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -11.793 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -7.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -106.301282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.301282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.301282 (E_RNA) where: Base-Base interactions energy: -37.523 where: short stacking energy: -37.523 Base-Backbone interact. energy: 0.733 local terms energy: -69.511706 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -105.464804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.464804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.464804 (E_RNA) where: Base-Base interactions energy: -42.779 where: short stacking energy: -28.395 Base-Backbone interact. energy: -1.056 local terms energy: -61.629680 where: bonds (distance) C4'-P energy: -11.313 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -9.751 tors. eta vs tors. theta energy: 1.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -390.737147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.737147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.737147 (E_RNA) where: Base-Base interactions energy: -263.882 where: short stacking energy: -121.458 Base-Backbone interact. energy: -0.348 local terms energy: -126.507581 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -379.245572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.245572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.245572 (E_RNA) where: Base-Base interactions energy: -261.773 where: short stacking energy: -115.825 Base-Backbone interact. energy: -0.003 local terms energy: -117.469838 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -35.604 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: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -379.096529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.096529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.096529 (E_RNA) where: Base-Base interactions energy: -256.655 where: short stacking energy: -110.737 Base-Backbone interact. energy: -0.247 local terms energy: -122.194034 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -15.285 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: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -291.324851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.324851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.324851 (E_RNA) where: Base-Base interactions energy: -189.551 where: short stacking energy: -86.082 Base-Backbone interact. energy: -0.087 local terms energy: -101.686927 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -20.437 flat angles P-C4'-P energy: -9.069 tors. eta vs tors. theta energy: -22.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -340.141467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.141467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.141467 (E_RNA) where: Base-Base interactions energy: -223.014 where: short stacking energy: -93.524 Base-Backbone interact. energy: -0.275 local terms energy: -116.851561 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -30.027 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: 1 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -220.854015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.854015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.854015 (E_RNA) where: Base-Base interactions energy: -115.412 where: short stacking energy: -72.227 Base-Backbone interact. energy: -0.086 local terms energy: -105.356111 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -21.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -194.774091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.774091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.774091 (E_RNA) where: Base-Base interactions energy: -105.929 where: short stacking energy: -60.131 Base-Backbone interact. energy: -0.265 local terms energy: -88.580074 where: bonds (distance) C4'-P energy: -15.668 bonds (distance) P-C4' energy: -16.734 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -14.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -130.732947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.732947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.732947 (E_RNA) where: Base-Base interactions energy: -50.987 where: short stacking energy: -50.987 Base-Backbone interact. energy: -0.142 local terms energy: -79.603566 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -15.900 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -13.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -115.733696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.733696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.733696 (E_RNA) where: Base-Base interactions energy: -33.231 where: short stacking energy: -26.372 Base-Backbone interact. energy: -0.186 local terms energy: -82.317030 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -3.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -104.130965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.130965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.130965 (E_RNA) where: Base-Base interactions energy: -41.224 where: short stacking energy: -26.594 Base-Backbone interact. energy: -0.277 local terms energy: -62.629988 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -11.187 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -2.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -397.866741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.866741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.866741 (E_RNA) where: Base-Base interactions energy: -266.221 where: short stacking energy: -125.027 Base-Backbone interact. energy: 0.241 local terms energy: -131.886632 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -26.988 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -37.339 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: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -383.868749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.868749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.868749 (E_RNA) where: Base-Base interactions energy: -257.679 where: short stacking energy: -110.677 Base-Backbone interact. energy: -0.543 local terms energy: -125.647043 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -36.697 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: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -376.926235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.926235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.926235 (E_RNA) where: Base-Base interactions energy: -249.761 where: short stacking energy: -117.185 Base-Backbone interact. energy: -0.730 local terms energy: -126.434832 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -18.473 tors. eta vs tors. theta energy: -36.448 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: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -327.932984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.932984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.932984 (E_RNA) where: Base-Base interactions energy: -222.173 where: short stacking energy: -100.418 Base-Backbone interact. energy: 1.364 local terms energy: -107.124219 where: bonds (distance) C4'-P energy: -16.026 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -32.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -281.486620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.486620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.486620 (E_RNA) where: Base-Base interactions energy: -172.865 where: short stacking energy: -86.921 Base-Backbone interact. energy: -0.757 local terms energy: -107.864675 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -23.765 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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -211.786540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.786540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.786540 (E_RNA) where: Base-Base interactions energy: -122.230 where: short stacking energy: -71.957 Base-Backbone interact. energy: 0.202 local terms energy: -89.758259 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -184.681102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.681102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.681102 (E_RNA) where: Base-Base interactions energy: -101.773 where: short stacking energy: -56.373 Base-Backbone interact. energy: -0.130 local terms energy: -82.778292 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -19.243 flat angles P-C4'-P energy: -14.297 tors. eta vs tors. theta energy: -11.549 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: 147 Temperature: 1.250000 Total energy: -122.133914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.133914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.133914 (E_RNA) where: Base-Base interactions energy: -49.037 where: short stacking energy: -40.494 Base-Backbone interact. energy: -0.339 local terms energy: -72.757327 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -6.365 tors. eta vs tors. theta energy: -7.882 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: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -106.596364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.596364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.596364 (E_RNA) where: Base-Base interactions energy: -49.221 where: short stacking energy: -36.003 Base-Backbone interact. energy: 0.447 local terms energy: -57.821690 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -13.400 flat angles C4'-P-C4' energy: -14.943 flat angles P-C4'-P energy: -6.015 tors. eta vs tors. theta energy: 0.588 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: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -103.458745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.458745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.458745 (E_RNA) where: Base-Base interactions energy: -33.541 where: short stacking energy: -30.486 Base-Backbone interact. energy: 0.336 local terms energy: -70.254387 where: bonds (distance) C4'-P energy: -18.411 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: 3.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -395.172002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.172002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.172002 (E_RNA) where: Base-Base interactions energy: -272.841 where: short stacking energy: -114.689 Base-Backbone interact. energy: -0.043 local terms energy: -122.287718 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -18.708 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: 2, replica: 7 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -379.058368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.058368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.058368 (E_RNA) where: Base-Base interactions energy: -251.878 where: short stacking energy: -114.401 Base-Backbone interact. energy: -0.392 local terms energy: -126.788182 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -366.665480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.665480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.665480 (E_RNA) where: Base-Base interactions energy: -252.898 where: short stacking energy: -116.703 Base-Backbone interact. energy: -0.004 local terms energy: -113.763666 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -18.020 flat angles C4'-P-C4' energy: -20.216 flat angles P-C4'-P energy: -16.681 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -297.776875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.776875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.776875 (E_RNA) where: Base-Base interactions energy: -197.892 where: short stacking energy: -84.956 Base-Backbone interact. energy: -0.369 local terms energy: -99.516432 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -10.615 tors. eta vs tors. theta energy: -19.814 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: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -273.805199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.805199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.805199 (E_RNA) where: Base-Base interactions energy: -163.914 where: short stacking energy: -87.436 Base-Backbone interact. energy: 0.016 local terms energy: -109.906711 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -30.184 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: 148 Temperature: 1.150000 Total energy: -223.368318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.368318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.368318 (E_RNA) where: Base-Base interactions energy: -127.161 where: short stacking energy: -70.837 Base-Backbone interact. energy: -0.552 local terms energy: -95.654986 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -15.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -187.896062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.896062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.896062 (E_RNA) where: Base-Base interactions energy: -103.235 where: short stacking energy: -56.534 Base-Backbone interact. energy: -0.594 local terms energy: -84.067279 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -13.470 tors. eta vs tors. theta energy: -14.190 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: 148 Temperature: 1.250000 Total energy: -164.798048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.798048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.798048 (E_RNA) where: Base-Base interactions energy: -75.765 where: short stacking energy: -58.054 Base-Backbone interact. energy: -0.326 local terms energy: -88.707286 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -18.410 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -11.863 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: 10 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -121.880988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.880988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.880988 (E_RNA) where: Base-Base interactions energy: -51.757 where: short stacking energy: -42.070 Base-Backbone interact. energy: 0.074 local terms energy: -70.197891 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -1.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -105.850682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.850682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.850682 (E_RNA) where: Base-Base interactions energy: -48.685 where: short stacking energy: -29.746 Base-Backbone interact. energy: -0.599 local terms energy: -56.566710 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -15.994 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -6.993 tors. eta vs tors. theta energy: 0.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -394.342256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.342256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.342256 (E_RNA) where: Base-Base interactions energy: -267.420 where: short stacking energy: -119.731 Base-Backbone interact. energy: -0.062 local terms energy: -126.859707 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -38.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -387.217715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.217715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.217715 (E_RNA) where: Base-Base interactions energy: -260.481 where: short stacking energy: -117.917 Base-Backbone interact. energy: -1.306 local terms energy: -125.430866 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -17.966 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: 3, replica: 7 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -377.302780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.302780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.302780 (E_RNA) where: Base-Base interactions energy: -258.272 where: short stacking energy: -122.329 Base-Backbone interact. energy: -0.059 local terms energy: -118.971422 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -17.493 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: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -286.753498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.753498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.753498 (E_RNA) where: Base-Base interactions energy: -181.065 where: short stacking energy: -91.212 Base-Backbone interact. energy: -0.569 local terms energy: -105.119392 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -14.223 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: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -322.447484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.447484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.447484 (E_RNA) where: Base-Base interactions energy: -226.122 where: short stacking energy: -93.101 Base-Backbone interact. energy: -0.071 local terms energy: -96.254429 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -17.330 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -23.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -187.980419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.980419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.980419 (E_RNA) where: Base-Base interactions energy: -106.755 where: short stacking energy: -51.265 Base-Backbone interact. energy: -0.303 local terms energy: -80.922156 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -14.862 flat angles C4'-P-C4' energy: -18.962 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -11.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -208.591695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.591695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.591695 (E_RNA) where: Base-Base interactions energy: -120.548 where: short stacking energy: -82.547 Base-Backbone interact. energy: -0.102 local terms energy: -87.942070 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -17.550 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: -21.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -119.456085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.456085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.456085 (E_RNA) where: Base-Base interactions energy: -52.503 where: short stacking energy: -36.261 Base-Backbone interact. energy: -1.516 local terms energy: -65.437010 where: bonds (distance) C4'-P energy: -23.786 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -18.439 flat angles P-C4'-P energy: -3.466 tors. eta vs tors. theta energy: 1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -157.006077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.006077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.006077 (E_RNA) where: Base-Base interactions energy: -78.646 where: short stacking energy: -48.528 Base-Backbone interact. energy: -0.313 local terms energy: -78.047013 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -20.099 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -7.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -114.422416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.422416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.422416 (E_RNA) where: Base-Base interactions energy: -50.121 where: short stacking energy: -39.814 Base-Backbone interact. energy: -0.291 local terms energy: -64.010300 where: bonds (distance) C4'-P energy: -12.354 bonds (distance) P-C4' energy: -16.839 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -10.209 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: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -398.980812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.980812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.980812 (E_RNA) where: Base-Base interactions energy: -268.499 where: short stacking energy: -117.453 Base-Backbone interact. energy: -0.301 local terms energy: -130.180529 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -36.797 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: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -383.379034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.379034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.379034 (E_RNA) where: Base-Base interactions energy: -255.701 where: short stacking energy: -117.670 Base-Backbone interact. energy: -0.010 local terms energy: -127.668092 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -380.115605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.115605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.115605 (E_RNA) where: Base-Base interactions energy: -255.953 where: short stacking energy: -117.926 Base-Backbone interact. energy: -0.119 local terms energy: -124.043069 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -34.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -291.851619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.851619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.851619 (E_RNA) where: Base-Base interactions energy: -191.433 where: short stacking energy: -92.114 Base-Backbone interact. energy: -0.194 local terms energy: -100.224644 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -25.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -293.230911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.230911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.230911 (E_RNA) where: Base-Base interactions energy: -186.959 where: short stacking energy: -79.433 Base-Backbone interact. energy: -0.162 local terms energy: -106.109873 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -193.414100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.414100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.414100 (E_RNA) where: Base-Base interactions energy: -104.069 where: short stacking energy: -56.745 Base-Backbone interact. energy: -0.230 local terms energy: -89.114506 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -18.047 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: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -208.393000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.393000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.393000 (E_RNA) where: Base-Base interactions energy: -118.314 where: short stacking energy: -57.131 Base-Backbone interact. energy: -0.205 local terms energy: -89.873880 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -109.073527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.073527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.073527 (E_RNA) where: Base-Base interactions energy: -30.429 where: short stacking energy: -24.409 Base-Backbone interact. energy: -0.227 local terms energy: -78.417316 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: 1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -137.943001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.943001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.943001 (E_RNA) where: Base-Base interactions energy: -54.345 where: short stacking energy: -45.752 Base-Backbone interact. energy: -0.399 local terms energy: -83.199540 where: bonds (distance) C4'-P energy: -16.624 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -105.149266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.149266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.149266 (E_RNA) where: Base-Base interactions energy: -34.575 where: short stacking energy: -34.575 Base-Backbone interact. energy: 0.185 local terms energy: -70.759017 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -7.727 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -391.104330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.104330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.104330 (E_RNA) where: Base-Base interactions energy: -261.412 where: short stacking energy: -119.976 Base-Backbone interact. energy: -0.035 local terms energy: -129.657722 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -24.526 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.836 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: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -395.945389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.945389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.945389 (E_RNA) where: Base-Base interactions energy: -269.618 where: short stacking energy: -122.578 Base-Backbone interact. energy: -0.031 local terms energy: -126.295842 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -372.544450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.544450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.544450 (E_RNA) where: Base-Base interactions energy: -241.324 where: short stacking energy: -106.419 Base-Backbone interact. energy: -0.052 local terms energy: -131.168201 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -17.729 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: 5 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -304.742746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.742746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.742746 (E_RNA) where: Base-Base interactions energy: -200.618 where: short stacking energy: -85.399 Base-Backbone interact. energy: -0.360 local terms energy: -103.764463 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: -14.549 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: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -278.630761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.630761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.630761 (E_RNA) where: Base-Base interactions energy: -181.682 where: short stacking energy: -84.432 Base-Backbone interact. energy: 0.324 local terms energy: -97.273003 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -22.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -195.991297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.991297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.991297 (E_RNA) where: Base-Base interactions energy: -108.865 where: short stacking energy: -59.260 Base-Backbone interact. energy: -0.444 local terms energy: -86.683198 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -25.304 flat angles C4'-P-C4' energy: -13.004 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -11.793 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: 1 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -194.758804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.758804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.758804 (E_RNA) where: Base-Base interactions energy: -105.984 where: short stacking energy: -51.315 Base-Backbone interact. energy: -0.371 local terms energy: -88.404144 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -12.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -136.079140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.079140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.079140 (E_RNA) where: Base-Base interactions energy: -52.994 where: short stacking energy: -31.206 Base-Backbone interact. energy: -1.889 local terms energy: -81.196168 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -10.877 tors. eta vs tors. theta energy: -4.350 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: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -113.129972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.129972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.129972 (E_RNA) where: Base-Base interactions energy: -43.642 where: short stacking energy: -43.642 Base-Backbone interact. energy: -0.170 local terms energy: -69.317621 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -11.563 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -8.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -112.590496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.590496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.590496 (E_RNA) where: Base-Base interactions energy: -46.672 where: short stacking energy: -38.144 Base-Backbone interact. energy: 1.917 local terms energy: -67.835477 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -388.062634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.062634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.062634 (E_RNA) where: Base-Base interactions energy: -255.441 where: short stacking energy: -119.469 Base-Backbone interact. energy: -0.033 local terms energy: -132.588226 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -38.241 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -391.352805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.352805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.352805 (E_RNA) where: Base-Base interactions energy: -257.493 where: short stacking energy: -114.417 Base-Backbone interact. energy: -0.493 local terms energy: -133.366349 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -21.336 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: 3, replica: 2 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -372.872411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.872411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.872411 (E_RNA) where: Base-Base interactions energy: -253.939 where: short stacking energy: -109.184 Base-Backbone interact. energy: -0.464 local terms energy: -118.469447 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -319.603085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.603085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.603085 (E_RNA) where: Base-Base interactions energy: -202.387 where: short stacking energy: -98.795 Base-Backbone interact. energy: -0.831 local terms energy: -116.384845 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -17.978 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: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -289.840972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.840972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.840972 (E_RNA) where: Base-Base interactions energy: -196.513 where: short stacking energy: -83.793 Base-Backbone interact. energy: 0.380 local terms energy: -93.708292 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -10.173 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -23.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -203.809295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.809295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.809295 (E_RNA) where: Base-Base interactions energy: -120.118 where: short stacking energy: -67.555 Base-Backbone interact. energy: -0.744 local terms energy: -82.946808 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -19.423 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -8.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -142.715209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.715209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.715209 (E_RNA) where: Base-Base interactions energy: -60.187 where: short stacking energy: -37.038 Base-Backbone interact. energy: -0.118 local terms energy: -82.410851 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -137.432569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.432569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.432569 (E_RNA) where: Base-Base interactions energy: -85.916 where: short stacking energy: -37.165 Base-Backbone interact. energy: 0.694 local terms energy: -52.210880 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -10.228 flat angles P-C4'-P energy: -7.184 tors. eta vs tors. theta energy: -0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -105.648043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.648043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.648043 (E_RNA) where: Base-Base interactions energy: -34.840 where: short stacking energy: -34.840 Base-Backbone interact. energy: -0.300 local terms energy: -70.507841 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -8.142 tors. eta vs tors. theta energy: -5.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -100.960656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.960656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.960656 (E_RNA) where: Base-Base interactions energy: -39.036 where: short stacking energy: -33.383 Base-Backbone interact. energy: 2.196 local terms energy: -64.121039 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -13.545 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: 2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -396.259603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.259603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.259603 (E_RNA) where: Base-Base interactions energy: -273.576 where: short stacking energy: -124.061 Base-Backbone interact. energy: -0.070 local terms energy: -122.614028 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -38.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -388.567935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.567935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.567935 (E_RNA) where: Base-Base interactions energy: -265.673 where: short stacking energy: -121.423 Base-Backbone interact. energy: -0.012 local terms energy: -122.883712 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -35.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -381.867887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.867887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.867887 (E_RNA) where: Base-Base interactions energy: -270.686 where: short stacking energy: -113.816 Base-Backbone interact. energy: 0.320 local terms energy: -111.502086 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -16.009 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -12.431 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: 5 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -335.336389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.336389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.336389 (E_RNA) where: Base-Base interactions energy: -221.430 where: short stacking energy: -97.181 Base-Backbone interact. energy: -0.387 local terms energy: -113.519985 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -12.275 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: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -292.145334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.145334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.145334 (E_RNA) where: Base-Base interactions energy: -187.868 where: short stacking energy: -80.015 Base-Backbone interact. energy: -0.148 local terms energy: -104.128645 where: bonds (distance) C4'-P energy: -20.368 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -24.309 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: 8 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -151.332231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.332231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.332231 (E_RNA) where: Base-Base interactions energy: -80.538 where: short stacking energy: -40.251 Base-Backbone interact. energy: -0.280 local terms energy: -70.514161 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -19.784 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -6.554 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: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -176.285638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.285638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.285638 (E_RNA) where: Base-Base interactions energy: -96.583 where: short stacking energy: -54.439 Base-Backbone interact. energy: -0.150 local terms energy: -79.552246 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -8.113 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: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -119.175184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.175184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.175184 (E_RNA) where: Base-Base interactions energy: -43.992 where: short stacking energy: -41.072 Base-Backbone interact. energy: -0.101 local terms energy: -75.082854 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -19.013 flat angles P-C4'-P energy: -9.676 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: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -126.674300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.674300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.674300 (E_RNA) where: Base-Base interactions energy: -41.231 where: short stacking energy: -36.300 Base-Backbone interact. energy: -0.562 local terms energy: -84.880562 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -19.373 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -9.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -108.792144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.792144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.792144 (E_RNA) where: Base-Base interactions energy: -39.512 where: short stacking energy: -30.683 Base-Backbone interact. energy: -0.292 local terms energy: -68.987835 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: 1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -404.230163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.230163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.230163 (E_RNA) where: Base-Base interactions energy: -264.457 where: short stacking energy: -119.638 Base-Backbone interact. energy: -0.605 local terms energy: -139.168040 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -386.865591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.865591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.865591 (E_RNA) where: Base-Base interactions energy: -262.120 where: short stacking energy: -121.880 Base-Backbone interact. energy: 1.869 local terms energy: -126.614590 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -387.845810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.845810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.845810 (E_RNA) where: Base-Base interactions energy: -264.828 where: short stacking energy: -119.928 Base-Backbone interact. energy: -0.824 local terms energy: -122.193439 where: bonds (distance) C4'-P energy: -20.477 bonds (distance) P-C4' energy: -25.717 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -315.139212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.139212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.139212 (E_RNA) where: Base-Base interactions energy: -207.316 where: short stacking energy: -96.290 Base-Backbone interact. energy: -0.212 local terms energy: -107.611644 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -287.382276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.382276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.382276 (E_RNA) where: Base-Base interactions energy: -185.876 where: short stacking energy: -81.566 Base-Backbone interact. energy: -0.195 local terms energy: -101.310416 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -151.031645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.031645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.031645 (E_RNA) where: Base-Base interactions energy: -75.664 where: short stacking energy: -63.811 Base-Backbone interact. energy: -0.258 local terms energy: -75.109172 where: bonds (distance) C4'-P energy: -13.933 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -199.615786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.615786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.615786 (E_RNA) where: Base-Base interactions energy: -123.326 where: short stacking energy: -70.343 Base-Backbone interact. energy: -0.529 local terms energy: -75.761373 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -16.097 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -10.720 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: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -128.778684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.778684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.778684 (E_RNA) where: Base-Base interactions energy: -62.474 where: short stacking energy: -37.206 Base-Backbone interact. energy: 0.033 local terms energy: -66.337033 where: bonds (distance) C4'-P energy: -12.175 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -15.052 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: 1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -116.157313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.157313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.157313 (E_RNA) where: Base-Base interactions energy: -44.482 where: short stacking energy: -30.257 Base-Backbone interact. energy: -1.284 local terms energy: -70.392050 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -0.458 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: 154 Temperature: 1.350000 Total energy: -117.122851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.122851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.122851 (E_RNA) where: Base-Base interactions energy: -50.796 where: short stacking energy: -38.258 Base-Backbone interact. energy: 0.548 local terms energy: -66.874648 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -15.221 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -8.723 tors. eta vs tors. theta energy: 3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -391.555046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.555046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.555046 (E_RNA) where: Base-Base interactions energy: -265.725 where: short stacking energy: -119.164 Base-Backbone interact. energy: -0.136 local terms energy: -125.694653 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -34.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -376.433307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.433307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.433307 (E_RNA) where: Base-Base interactions energy: -249.813 where: short stacking energy: -117.837 Base-Backbone interact. energy: -0.328 local terms energy: -126.292088 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -37.571 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -370.950143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.950143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.950143 (E_RNA) where: Base-Base interactions energy: -254.077 where: short stacking energy: -106.571 Base-Backbone interact. energy: -0.555 local terms energy: -116.318226 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -14.168 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: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -313.392266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.392266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.392266 (E_RNA) where: Base-Base interactions energy: -204.930 where: short stacking energy: -90.768 Base-Backbone interact. energy: -0.844 local terms energy: -107.618416 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -28.751 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: 155 Temperature: 1.100000 Total energy: -312.257356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.257356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.257356 (E_RNA) where: Base-Base interactions energy: -198.166 where: short stacking energy: -92.645 Base-Backbone interact. energy: -0.062 local terms energy: -114.029389 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -23.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -181.851475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.851475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.851475 (E_RNA) where: Base-Base interactions energy: -91.024 where: short stacking energy: -56.880 Base-Backbone interact. energy: -0.180 local terms energy: -90.648074 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -21.704 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -16.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -154.563116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.563116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.563116 (E_RNA) where: Base-Base interactions energy: -72.045 where: short stacking energy: -45.979 Base-Backbone interact. energy: -0.642 local terms energy: -81.876090 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -18.701 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -3.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -185.929577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.929577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.929577 (E_RNA) where: Base-Base interactions energy: -110.092 where: short stacking energy: -44.542 Base-Backbone interact. energy: -0.231 local terms energy: -75.606210 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -8.375 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: 155 Temperature: 1.300000 Total energy: -124.540748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.540748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.540748 (E_RNA) where: Base-Base interactions energy: -50.526 where: short stacking energy: -40.262 Base-Backbone interact. energy: -0.015 local terms energy: -74.000225 where: bonds (distance) C4'-P energy: -14.314 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -7.805 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: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -125.207433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.207433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.207433 (E_RNA) where: Base-Base interactions energy: -55.932 where: short stacking energy: -37.056 Base-Backbone interact. energy: 1.616 local terms energy: -70.891727 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -18.653 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -386.362531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.362531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.362531 (E_RNA) where: Base-Base interactions energy: -255.774 where: short stacking energy: -121.173 Base-Backbone interact. energy: -0.115 local terms energy: -130.474150 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -386.069967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.069967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.069967 (E_RNA) where: Base-Base interactions energy: -262.102 where: short stacking energy: -117.278 Base-Backbone interact. energy: -0.001 local terms energy: -123.966546 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -36.369 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: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -372.917031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.917031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.917031 (E_RNA) where: Base-Base interactions energy: -250.505 where: short stacking energy: -109.573 Base-Backbone interact. energy: -0.018 local terms energy: -122.393910 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -17.431 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: 156 Temperature: 1.050000 Total energy: -320.515237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.515237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.515237 (E_RNA) where: Base-Base interactions energy: -212.967 where: short stacking energy: -97.439 Base-Backbone interact. energy: -0.264 local terms energy: -107.284031 where: bonds (distance) C4'-P energy: -15.482 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -332.343035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.343035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.343035 (E_RNA) where: Base-Base interactions energy: -226.956 where: short stacking energy: -89.010 Base-Backbone interact. energy: -0.069 local terms energy: -105.318549 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -18.056 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -16.374 tors. eta vs tors. theta energy: -30.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -141.985123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.985123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.985123 (E_RNA) where: Base-Base interactions energy: -65.073 where: short stacking energy: -48.595 Base-Backbone interact. energy: -0.151 local terms energy: -76.761606 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -22.282 flat angles P-C4'-P energy: -11.394 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: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -202.909952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.909952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.909952 (E_RNA) where: Base-Base interactions energy: -120.062 where: short stacking energy: -58.994 Base-Backbone interact. energy: -0.440 local terms energy: -82.408211 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -11.639 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -11.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -117.434349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.434349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.434349 (E_RNA) where: Base-Base interactions energy: -48.484 where: short stacking energy: -33.587 Base-Backbone interact. energy: -2.036 local terms energy: -66.914035 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -13.872 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: 2.071 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: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -127.419018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.419018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.419018 (E_RNA) where: Base-Base interactions energy: -55.360 where: short stacking energy: -41.652 Base-Backbone interact. energy: -0.242 local terms energy: -71.816620 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -13.325 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -108.397257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.397257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.397257 (E_RNA) where: Base-Base interactions energy: -36.002 where: short stacking energy: -35.076 Base-Backbone interact. energy: 1.685 local terms energy: -74.079902 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -16.645 flat angles P-C4'-P energy: -8.554 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -389.393564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.393564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.393564 (E_RNA) where: Base-Base interactions energy: -263.657 where: short stacking energy: -117.624 Base-Backbone interact. energy: -0.945 local terms energy: -124.791811 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -14.410 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: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -383.324281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.324281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.324281 (E_RNA) where: Base-Base interactions energy: -261.216 where: short stacking energy: -118.583 Base-Backbone interact. energy: -0.150 local terms energy: -121.958316 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -26.745 flat angles P-C4'-P energy: -14.339 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: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -372.301692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.301692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.301692 (E_RNA) where: Base-Base interactions energy: -251.274 where: short stacking energy: -117.176 Base-Backbone interact. energy: -0.412 local terms energy: -120.615909 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -35.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -319.016710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.016710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.016710 (E_RNA) where: Base-Base interactions energy: -204.884 where: short stacking energy: -77.804 Base-Backbone interact. energy: -0.322 local terms energy: -113.810404 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -31.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -303.797188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.797188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.797188 (E_RNA) where: Base-Base interactions energy: -200.754 where: short stacking energy: -84.306 Base-Backbone interact. energy: -0.226 local terms energy: -102.816799 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -17.571 flat angles P-C4'-P energy: -10.556 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: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -220.133905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.133905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.133905 (E_RNA) where: Base-Base interactions energy: -129.745 where: short stacking energy: -68.795 Base-Backbone interact. energy: -0.050 local terms energy: -90.338785 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -15.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -137.626368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.626368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.626368 (E_RNA) where: Base-Base interactions energy: -57.410 where: short stacking energy: -51.472 Base-Backbone interact. energy: -0.525 local terms energy: -79.691496 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -4.799 tors. eta vs tors. theta energy: -8.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -166.467398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.467398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.467398 (E_RNA) where: Base-Base interactions energy: -89.609 where: short stacking energy: -46.626 Base-Backbone interact. energy: 1.271 local terms energy: -78.129383 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -19.723 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -5.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -116.639107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.639107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.639107 (E_RNA) where: Base-Base interactions energy: -53.192 where: short stacking energy: -52.435 Base-Backbone interact. energy: 2.191 local terms energy: -65.638378 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -12.812 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -105.204391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.204391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.204391 (E_RNA) where: Base-Base interactions energy: -24.852 where: short stacking energy: -26.947 Base-Backbone interact. energy: -0.266 local terms energy: -80.086350 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -10.506 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: 1, replica: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -397.839118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.839118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.839118 (E_RNA) where: Base-Base interactions energy: -276.932 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.534 local terms energy: -120.374064 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -23.799 flat angles P-C4'-P energy: -18.886 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: 158 Temperature: 0.950000 Total energy: -388.584826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.584826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.584826 (E_RNA) where: Base-Base interactions energy: -262.744 where: short stacking energy: -121.750 Base-Backbone interact. energy: -0.130 local terms energy: -125.710516 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -337.979351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.979351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.979351 (E_RNA) where: Base-Base interactions energy: -225.621 where: short stacking energy: -91.159 Base-Backbone interact. energy: -0.343 local terms energy: -112.015866 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -11.699 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: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -363.217695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.217695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.217695 (E_RNA) where: Base-Base interactions energy: -249.212 where: short stacking energy: -104.572 Base-Backbone interact. energy: -0.102 local terms energy: -113.902960 where: bonds (distance) C4'-P energy: -12.817 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -268.160483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.160483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.160483 (E_RNA) where: Base-Base interactions energy: -174.977 where: short stacking energy: -80.869 Base-Backbone interact. energy: 0.990 local terms energy: -94.172761 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -10.118 tors. eta vs tors. theta energy: -22.984 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -212.380548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.380548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.380548 (E_RNA) where: Base-Base interactions energy: -124.992 where: short stacking energy: -51.836 Base-Backbone interact. energy: -1.697 local terms energy: -85.691701 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -8.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -169.874422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.874422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.874422 (E_RNA) where: Base-Base interactions energy: -91.598 where: short stacking energy: -49.411 Base-Backbone interact. energy: -0.678 local terms energy: -77.598551 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -11.496 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -10.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -147.498214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.498214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.498214 (E_RNA) where: Base-Base interactions energy: -76.023 where: short stacking energy: -42.336 Base-Backbone interact. energy: 1.486 local terms energy: -72.961920 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -4.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -105.687561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.687561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.687561 (E_RNA) where: Base-Base interactions energy: -26.834 where: short stacking energy: -26.834 Base-Backbone interact. energy: 0.365 local terms energy: -79.218006 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -7.524 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: 158 Temperature: 1.350000 Total energy: -107.543446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.543446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.543446 (E_RNA) where: Base-Base interactions energy: -39.272 where: short stacking energy: -31.546 Base-Backbone interact. energy: 0.860 local terms energy: -69.132250 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -16.052 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -1.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -398.358680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.358680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.358680 (E_RNA) where: Base-Base interactions energy: -267.633 where: short stacking energy: -126.141 Base-Backbone interact. energy: -0.863 local terms energy: -129.862687 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -379.065488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.065488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.065488 (E_RNA) where: Base-Base interactions energy: -255.674 where: short stacking energy: -105.530 Base-Backbone interact. energy: -0.675 local terms energy: -122.717109 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -24.576 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -345.906091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.906091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.906091 (E_RNA) where: Base-Base interactions energy: -240.042 where: short stacking energy: -98.171 Base-Backbone interact. energy: -1.757 local terms energy: -104.107547 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -32.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -377.466521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.466521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.466521 (E_RNA) where: Base-Base interactions energy: -244.522 where: short stacking energy: -110.486 Base-Backbone interact. energy: -0.002 local terms energy: -132.943066 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -36.672 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: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -281.924863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.924863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.924863 (E_RNA) where: Base-Base interactions energy: -173.667 where: short stacking energy: -86.992 Base-Backbone interact. energy: -0.307 local terms energy: -107.950833 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -15.539 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: 6, replica: 1 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -198.306875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.306875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.306875 (E_RNA) where: Base-Base interactions energy: -109.467 where: short stacking energy: -53.562 Base-Backbone interact. energy: -0.481 local terms energy: -88.358836 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -10.061 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: 10 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -216.548256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.548256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.548256 (E_RNA) where: Base-Base interactions energy: -122.184 where: short stacking energy: -61.805 Base-Backbone interact. energy: 0.456 local terms energy: -94.820176 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -15.725 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: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -107.188411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.188411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.188411 (E_RNA) where: Base-Base interactions energy: -40.648 where: short stacking energy: -33.456 Base-Backbone interact. energy: -0.440 local terms energy: -66.100438 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -12.037 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: 4.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -199.005247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.005247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.005247 (E_RNA) where: Base-Base interactions energy: -131.053 where: short stacking energy: -55.377 Base-Backbone interact. energy: -1.377 local terms energy: -66.575575 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -15.468 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -7.749 tors. eta vs tors. theta energy: -7.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -112.055512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.055512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.055512 (E_RNA) where: Base-Base interactions energy: -40.229 where: short stacking energy: -26.054 Base-Backbone interact. energy: -0.912 local terms energy: -70.913743 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -1.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -390.689280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.689280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.689280 (E_RNA) where: Base-Base interactions energy: -264.457 where: short stacking energy: -115.559 Base-Backbone interact. energy: -0.786 local terms energy: -125.446443 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -34.991 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: 7 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -386.233571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.233571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.233571 (E_RNA) where: Base-Base interactions energy: -258.398 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.040 local terms energy: -127.795551 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -18.748 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -367.219827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.219827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.219827 (E_RNA) where: Base-Base interactions energy: -251.215 where: short stacking energy: -118.076 Base-Backbone interact. energy: -0.116 local terms energy: -115.888796 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -16.615 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: 4, replica: 5 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -330.829436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.829436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.829436 (E_RNA) where: Base-Base interactions energy: -224.167 where: short stacking energy: -96.351 Base-Backbone interact. energy: -0.243 local terms energy: -106.419754 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -18.959 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -297.234106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.234106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.234106 (E_RNA) where: Base-Base interactions energy: -197.173 where: short stacking energy: -85.885 Base-Backbone interact. energy: -0.013 local terms energy: -100.048773 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -19.192 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -28.659 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: 1 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -209.970803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.970803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.970803 (E_RNA) where: Base-Base interactions energy: -123.422 where: short stacking energy: -71.864 Base-Backbone interact. energy: -0.518 local terms energy: -86.030824 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -15.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -233.213439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.213439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.213439 (E_RNA) where: Base-Base interactions energy: -144.503 where: short stacking energy: -67.804 Base-Backbone interact. energy: -0.153 local terms energy: -88.556904 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -13.446 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -16.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -125.425074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.425074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.425074 (E_RNA) where: Base-Base interactions energy: -48.564 where: short stacking energy: -47.597 Base-Backbone interact. energy: -0.800 local terms energy: -76.061298 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -12.358 tors. eta vs tors. theta energy: -5.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -205.868192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.868192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.868192 (E_RNA) where: Base-Base interactions energy: -120.168 where: short stacking energy: -45.327 Base-Backbone interact. energy: 0.788 local terms energy: -86.487778 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -20.426 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -9.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -106.904503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.904503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.904503 (E_RNA) where: Base-Base interactions energy: -35.437 where: short stacking energy: -36.098 Base-Backbone interact. energy: -1.275 local terms energy: -70.191823 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -14.195 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -380.319679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.319679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.319679 (E_RNA) where: Base-Base interactions energy: -257.490 where: short stacking energy: -113.357 Base-Backbone interact. energy: 1.196 local terms energy: -124.025627 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -17.759 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: 2, replica: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -390.870438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.870438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.870438 (E_RNA) where: Base-Base interactions energy: -257.963 where: short stacking energy: -112.866 Base-Backbone interact. energy: -0.016 local terms energy: -132.891390 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -40.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -378.059244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.059244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.059244 (E_RNA) where: Base-Base interactions energy: -257.034 where: short stacking energy: -122.303 Base-Backbone interact. energy: -0.785 local terms energy: -120.240166 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -24.996 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -339.726030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.726030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.726030 (E_RNA) where: Base-Base interactions energy: -231.530 where: short stacking energy: -98.392 Base-Backbone interact. energy: -0.004 local terms energy: -108.191692 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -28.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -290.862203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.862203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.862203 (E_RNA) where: Base-Base interactions energy: -181.491 where: short stacking energy: -96.556 Base-Backbone interact. energy: -0.136 local terms energy: -109.234295 where: bonds (distance) C4'-P energy: -18.009 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -28.411 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: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -243.934318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.934318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.934318 (E_RNA) where: Base-Base interactions energy: -156.705 where: short stacking energy: -78.035 Base-Backbone interact. energy: -0.171 local terms energy: -87.057831 where: bonds (distance) C4'-P energy: -17.364 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -19.383 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -21.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -130.906268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.906268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.906268 (E_RNA) where: Base-Base interactions energy: -59.640 where: short stacking energy: -40.119 Base-Backbone interact. energy: 1.447 local terms energy: -72.713936 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: 0.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -227.370573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.370573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.370573 (E_RNA) where: Base-Base interactions energy: -137.015 where: short stacking energy: -59.618 Base-Backbone interact. energy: -0.398 local terms energy: -89.957259 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -22.059 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -10.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -106.941600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.941600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.941600 (E_RNA) where: Base-Base interactions energy: -38.816 where: short stacking energy: -32.937 Base-Backbone interact. energy: -0.104 local terms energy: -68.020775 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -6.711 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -8.150 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: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -106.226022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.226022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.226022 (E_RNA) where: Base-Base interactions energy: -41.228 where: short stacking energy: -29.590 Base-Backbone interact. energy: 0.017 local terms energy: -65.014436 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -3.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -388.683822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.683822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.683822 (E_RNA) where: Base-Base interactions energy: -262.299 where: short stacking energy: -114.162 Base-Backbone interact. energy: -0.151 local terms energy: -126.233389 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -24.520 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -33.957 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: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -380.443533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.443533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.443533 (E_RNA) where: Base-Base interactions energy: -256.915 where: short stacking energy: -110.044 Base-Backbone interact. energy: -0.101 local terms energy: -123.427520 where: bonds (distance) C4'-P energy: -18.203 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -18.189 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -379.702967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.702967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.702967 (E_RNA) where: Base-Base interactions energy: -260.924 where: short stacking energy: -117.002 Base-Backbone interact. energy: -0.059 local terms energy: -118.719587 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -32.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -338.061895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.061895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.061895 (E_RNA) where: Base-Base interactions energy: -227.602 where: short stacking energy: -86.947 Base-Backbone interact. energy: -0.035 local terms energy: -110.424855 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -26.403 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: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -267.998053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.998053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.998053 (E_RNA) where: Base-Base interactions energy: -159.172 where: short stacking energy: -75.398 Base-Backbone interact. energy: -3.033 local terms energy: -105.792766 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -22.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -212.210344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.210344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.210344 (E_RNA) where: Base-Base interactions energy: -122.322 where: short stacking energy: -68.676 Base-Backbone interact. energy: 0.992 local terms energy: -90.880451 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -229.900356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.900356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.900356 (E_RNA) where: Base-Base interactions energy: -144.082 where: short stacking energy: -71.575 Base-Backbone interact. energy: -0.220 local terms energy: -85.598173 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -22.236 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -10.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -134.852195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.852195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.852195 (E_RNA) where: Base-Base interactions energy: -67.734 where: short stacking energy: -30.372 Base-Backbone interact. energy: 0.209 local terms energy: -67.327548 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -17.482 flat angles P-C4'-P energy: -10.082 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: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -115.186116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.186116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.186116 (E_RNA) where: Base-Base interactions energy: -46.957 where: short stacking energy: -30.890 Base-Backbone interact. energy: -0.197 local terms energy: -68.032331 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -18.696 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -5.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -97.116763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.116763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.116763 (E_RNA) where: Base-Base interactions energy: -44.810 where: short stacking energy: -20.900 Base-Backbone interact. energy: -0.520 local terms energy: -51.786309 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -11.436 flat angles P-C4'-P energy: -10.412 tors. eta vs tors. theta energy: 8.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -404.786751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.786751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.786751 (E_RNA) where: Base-Base interactions energy: -277.698 where: short stacking energy: -124.001 Base-Backbone interact. energy: -0.990 local terms energy: -126.099335 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -34.919 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: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -372.150346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.150346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.150346 (E_RNA) where: Base-Base interactions energy: -253.786 where: short stacking energy: -115.052 Base-Backbone interact. energy: -0.001 local terms energy: -118.363567 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -33.272 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: 163 Temperature: 1.000000 Total energy: -376.293463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.293463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.293463 (E_RNA) where: Base-Base interactions energy: -256.773 where: short stacking energy: -114.238 Base-Backbone interact. energy: -0.051 local terms energy: -119.469256 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -332.141526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.141526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.141526 (E_RNA) where: Base-Base interactions energy: -220.526 where: short stacking energy: -86.818 Base-Backbone interact. energy: -0.010 local terms energy: -111.605849 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -31.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -272.437636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.437636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.437636 (E_RNA) where: Base-Base interactions energy: -168.155 where: short stacking energy: -76.261 Base-Backbone interact. energy: -1.282 local terms energy: -103.000293 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -23.184 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -21.139 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: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -300.655396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.655396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.655396 (E_RNA) where: Base-Base interactions energy: -198.209 where: short stacking energy: -98.911 Base-Backbone interact. energy: -0.160 local terms energy: -102.286489 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -28.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -198.305610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.305610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.305610 (E_RNA) where: Base-Base interactions energy: -109.641 where: short stacking energy: -60.549 Base-Backbone interact. energy: -0.308 local terms energy: -88.356272 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -7.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -137.054288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.054288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.054288 (E_RNA) where: Base-Base interactions energy: -74.904 where: short stacking energy: -35.333 Base-Backbone interact. energy: 2.234 local terms energy: -64.384693 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -18.352 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -13.045 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: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -129.632763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.632763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.632763 (E_RNA) where: Base-Base interactions energy: -56.056 where: short stacking energy: -36.603 Base-Backbone interact. energy: -0.513 local terms energy: -73.063611 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -7.155 flat angles P-C4'-P energy: -14.245 tors. eta vs tors. theta energy: -5.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -124.952453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.952453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.952453 (E_RNA) where: Base-Base interactions energy: -42.841 where: short stacking energy: -40.932 Base-Backbone interact. energy: -1.468 local terms energy: -80.643771 where: bonds (distance) C4'-P energy: -15.685 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -10.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -382.629219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.629219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.629219 (E_RNA) where: Base-Base interactions energy: -263.485 where: short stacking energy: -118.180 Base-Backbone interact. energy: -0.002 local terms energy: -119.141964 where: bonds (distance) C4'-P energy: -16.155 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -35.113 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: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -385.596648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.596648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.596648 (E_RNA) where: Base-Base interactions energy: -259.744 where: short stacking energy: -117.621 Base-Backbone interact. energy: -0.343 local terms energy: -125.509720 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -19.739 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: 3 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -369.212653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.212653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.212653 (E_RNA) where: Base-Base interactions energy: -255.471 where: short stacking energy: -114.001 Base-Backbone interact. energy: -0.057 local terms energy: -113.684664 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -347.850883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.850883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.850883 (E_RNA) where: Base-Base interactions energy: -228.153 where: short stacking energy: -98.783 Base-Backbone interact. energy: -0.015 local terms energy: -119.683041 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -34.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -368.305412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.305412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.305412 (E_RNA) where: Base-Base interactions energy: -252.297 where: short stacking energy: -114.676 Base-Backbone interact. energy: -0.319 local terms energy: -115.689022 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -19.348 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: 6, replica: 4 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -256.608221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.608221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.608221 (E_RNA) where: Base-Base interactions energy: -163.595 where: short stacking energy: -77.315 Base-Backbone interact. energy: 0.047 local terms energy: -93.060541 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -15.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -179.759298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.759298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.759298 (E_RNA) where: Base-Base interactions energy: -95.808 where: short stacking energy: -50.201 Base-Backbone interact. energy: 1.929 local terms energy: -85.880373 where: bonds (distance) C4'-P energy: -16.929 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -13.465 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: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -126.666478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.666478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.666478 (E_RNA) where: Base-Base interactions energy: -45.342 where: short stacking energy: -41.958 Base-Backbone interact. energy: 0.830 local terms energy: -82.154280 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -11.877 flat angles P-C4'-P energy: -18.293 tors. eta vs tors. theta energy: -5.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -120.254324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.254324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.254324 (E_RNA) where: Base-Base interactions energy: -39.781 where: short stacking energy: -25.562 Base-Backbone interact. energy: 0.603 local terms energy: -81.076934 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -0.507 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: 10, replica: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -101.668648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.668648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.668648 (E_RNA) where: Base-Base interactions energy: -42.896 where: short stacking energy: -36.910 Base-Backbone interact. energy: -0.174 local terms energy: -58.598776 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -16.789 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -5.002 tors. eta vs tors. theta energy: 0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -389.442282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.442282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.442282 (E_RNA) where: Base-Base interactions energy: -270.692 where: short stacking energy: -110.482 Base-Backbone interact. energy: -0.516 local terms energy: -118.233997 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -35.540 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: 165 Temperature: 0.950000 Total energy: -395.814108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.814108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.814108 (E_RNA) where: Base-Base interactions energy: -270.942 where: short stacking energy: -121.390 Base-Backbone interact. energy: -0.044 local terms energy: -124.828019 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -36.859 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: 3 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -372.193889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.193889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.193889 (E_RNA) where: Base-Base interactions energy: -251.645 where: short stacking energy: -107.884 Base-Backbone interact. energy: -0.032 local terms energy: -120.517331 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -13.139 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: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -376.380151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.380151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.380151 (E_RNA) where: Base-Base interactions energy: -259.037 where: short stacking energy: -113.731 Base-Backbone interact. energy: -0.187 local terms energy: -117.155938 where: bonds (distance) C4'-P energy: -20.183 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -11.854 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: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -317.650963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.650963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.650963 (E_RNA) where: Base-Base interactions energy: -203.274 where: short stacking energy: -93.225 Base-Backbone interact. energy: -0.198 local terms energy: -114.178987 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -16.838 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: 6, replica: 4 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -264.678127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.678127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.678127 (E_RNA) where: Base-Base interactions energy: -179.114 where: short stacking energy: -84.415 Base-Backbone interact. energy: -0.400 local terms energy: -85.163784 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -14.416 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -19.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -165.780279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.780279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.780279 (E_RNA) where: Base-Base interactions energy: -81.591 where: short stacking energy: -41.509 Base-Backbone interact. energy: -0.493 local terms energy: -83.695806 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -9.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -130.086846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.086846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.086846 (E_RNA) where: Base-Base interactions energy: -51.327 where: short stacking energy: -36.676 Base-Backbone interact. energy: 1.835 local terms energy: -80.594222 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -10.667 tors. eta vs tors. theta energy: -2.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -112.705031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.705031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.705031 (E_RNA) where: Base-Base interactions energy: -47.189 where: short stacking energy: -25.115 Base-Backbone interact. energy: -1.448 local terms energy: -64.068314 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -13.935 flat angles P-C4'-P energy: -9.072 tors. eta vs tors. theta energy: -1.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -116.135094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.135094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.135094 (E_RNA) where: Base-Base interactions energy: -36.477 where: short stacking energy: -33.653 Base-Backbone interact. energy: -0.827 local terms energy: -78.830336 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -18.414 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -10.394 tors. eta vs tors. theta energy: -6.599 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: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -400.694694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.694694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.694694 (E_RNA) where: Base-Base interactions energy: -273.941 where: short stacking energy: -119.628 Base-Backbone interact. energy: -1.813 local terms energy: -124.940849 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -391.441242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.441242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.441242 (E_RNA) where: Base-Base interactions energy: -267.655 where: short stacking energy: -119.924 Base-Backbone interact. energy: -0.001 local terms energy: -123.785500 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -20.188 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -38.236 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: 3, replica: 3 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -379.828856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.828856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.828856 (E_RNA) where: Base-Base interactions energy: -249.933 where: short stacking energy: -110.780 Base-Backbone interact. energy: -0.855 local terms energy: -129.040090 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -370.561680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.561680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.561680 (E_RNA) where: Base-Base interactions energy: -253.455 where: short stacking energy: -113.789 Base-Backbone interact. energy: -0.005 local terms energy: -117.101974 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -16.543 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: 5, replica: 5 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -315.518457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.518457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.518457 (E_RNA) where: Base-Base interactions energy: -204.448 where: short stacking energy: -86.456 Base-Backbone interact. energy: -0.005 local terms energy: -111.065064 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -24.990 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: 4 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -260.933104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.933104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.933104 (E_RNA) where: Base-Base interactions energy: -161.571 where: short stacking energy: -72.743 Base-Backbone interact. energy: -1.972 local terms energy: -97.389590 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -14.962 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: 1 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -142.006465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.006465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.006465 (E_RNA) where: Base-Base interactions energy: -68.726 where: short stacking energy: -42.476 Base-Backbone interact. energy: -0.820 local terms energy: -72.460892 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -2.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -119.245413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.245413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.245413 (E_RNA) where: Base-Base interactions energy: -40.331 where: short stacking energy: -29.504 Base-Backbone interact. energy: 0.048 local terms energy: -78.961942 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -16.710 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -9.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -116.711616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.711616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.711616 (E_RNA) where: Base-Base interactions energy: -51.271 where: short stacking energy: -37.551 Base-Backbone interact. energy: 0.272 local terms energy: -65.711876 where: bonds (distance) C4'-P energy: -18.962 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -5.094 tors. eta vs tors. theta energy: -4.683 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: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -107.791670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.791670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.791670 (E_RNA) where: Base-Base interactions energy: -44.844 where: short stacking energy: -33.742 Base-Backbone interact. energy: -0.510 local terms energy: -62.438297 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -17.969 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: 2.480 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: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -392.366110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.366110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.366110 (E_RNA) where: Base-Base interactions energy: -264.701 where: short stacking energy: -120.678 Base-Backbone interact. energy: 0.373 local terms energy: -128.037621 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -17.571 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: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -381.827065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.827065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.827065 (E_RNA) where: Base-Base interactions energy: -261.047 where: short stacking energy: -120.392 Base-Backbone interact. energy: -0.291 local terms energy: -120.488927 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -18.189 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -383.869317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.869317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.869317 (E_RNA) where: Base-Base interactions energy: -257.781 where: short stacking energy: -112.043 Base-Backbone interact. energy: -0.485 local terms energy: -125.602584 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -32.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -366.502822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.502822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.502822 (E_RNA) where: Base-Base interactions energy: -247.406 where: short stacking energy: -108.988 Base-Backbone interact. energy: -1.685 local terms energy: -117.411774 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -312.357078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.357078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.357078 (E_RNA) where: Base-Base interactions energy: -207.788 where: short stacking energy: -80.984 Base-Backbone interact. energy: -0.917 local terms energy: -103.652104 where: bonds (distance) C4'-P energy: -18.217 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -25.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -269.908450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.908450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.908450 (E_RNA) where: Base-Base interactions energy: -170.427 where: short stacking energy: -92.318 Base-Backbone interact. energy: -0.069 local terms energy: -99.412213 where: bonds (distance) C4'-P energy: -21.462 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -19.553 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -27.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -134.010567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.010567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.010567 (E_RNA) where: Base-Base interactions energy: -57.920 where: short stacking energy: -57.156 Base-Backbone interact. energy: 0.194 local terms energy: -76.284007 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -7.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -116.221638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.221638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.221638 (E_RNA) where: Base-Base interactions energy: -44.799 where: short stacking energy: -37.835 Base-Backbone interact. energy: 2.166 local terms energy: -73.587897 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -6.189 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -120.604453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.604453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.604453 (E_RNA) where: Base-Base interactions energy: -50.225 where: short stacking energy: -26.474 Base-Backbone interact. energy: -0.447 local terms energy: -69.931929 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -23.304 flat angles P-C4'-P energy: -11.002 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: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -121.639397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.639397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.639397 (E_RNA) where: Base-Base interactions energy: -48.128 where: short stacking energy: -32.936 Base-Backbone interact. energy: 0.042 local terms energy: -73.553802 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -6.628 tors. eta vs tors. theta energy: -4.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -389.655545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.655545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655545 (E_RNA) where: Base-Base interactions energy: -266.607 where: short stacking energy: -123.904 Base-Backbone interact. energy: -0.543 local terms energy: -122.505769 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -23.069 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: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -395.305799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.305799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.305799 (E_RNA) where: Base-Base interactions energy: -274.386 where: short stacking energy: -124.008 Base-Backbone interact. energy: -0.019 local terms energy: -120.900249 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -372.087758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.087758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.087758 (E_RNA) where: Base-Base interactions energy: -254.707 where: short stacking energy: -105.801 Base-Backbone interact. energy: 2.413 local terms energy: -119.793956 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -32.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -384.175086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.175086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.175086 (E_RNA) where: Base-Base interactions energy: -264.211 where: short stacking energy: -117.839 Base-Backbone interact. energy: -0.109 local terms energy: -119.855567 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -33.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -305.858434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.858434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.858434 (E_RNA) where: Base-Base interactions energy: -202.194 where: short stacking energy: -97.001 Base-Backbone interact. energy: -0.175 local terms energy: -103.488636 where: bonds (distance) C4'-P energy: -22.726 bonds (distance) P-C4' energy: -18.665 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -25.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -277.889602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.889602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.889602 (E_RNA) where: Base-Base interactions energy: -181.261 where: short stacking energy: -86.287 Base-Backbone interact. energy: -0.871 local terms energy: -95.757236 where: bonds (distance) C4'-P energy: -17.743 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -8.908 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -132.615952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.615952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.615952 (E_RNA) where: Base-Base interactions energy: -59.541 where: short stacking energy: -54.534 Base-Backbone interact. energy: -0.461 local terms energy: -72.614391 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -18.376 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -125.222690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.222690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.222690 (E_RNA) where: Base-Base interactions energy: -48.711 where: short stacking energy: -38.059 Base-Backbone interact. energy: -0.315 local terms energy: -76.196044 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -2.204 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: 168 Temperature: 1.300000 Total energy: -116.982731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.982731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.982731 (E_RNA) where: Base-Base interactions energy: -55.312 where: short stacking energy: -41.357 Base-Backbone interact. energy: 2.120 local terms energy: -63.791252 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -3.512 tors. eta vs tors. theta energy: -4.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -106.928272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.928272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.928272 (E_RNA) where: Base-Base interactions energy: -39.440 where: short stacking energy: -31.242 Base-Backbone interact. energy: -0.320 local terms energy: -67.168535 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -12.820 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -397.285307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.285307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.285307 (E_RNA) where: Base-Base interactions energy: -269.320 where: short stacking energy: -121.286 Base-Backbone interact. energy: -0.394 local terms energy: -127.571236 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -395.751099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.751099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.751099 (E_RNA) where: Base-Base interactions energy: -271.998 where: short stacking energy: -119.595 Base-Backbone interact. energy: 0.092 local terms energy: -123.844937 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -34.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -378.090404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.090404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.090404 (E_RNA) where: Base-Base interactions energy: -258.324 where: short stacking energy: -114.533 Base-Backbone interact. energy: -0.417 local terms energy: -119.349065 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -36.357 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: 169 Temperature: 1.050000 Total energy: -370.289046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.289046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.289046 (E_RNA) where: Base-Base interactions energy: -248.114 where: short stacking energy: -104.952 Base-Backbone interact. energy: -0.957 local terms energy: -121.217910 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -33.880 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: 5, replica: 5 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -318.128486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.128486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.128486 (E_RNA) where: Base-Base interactions energy: -217.387 where: short stacking energy: -92.826 Base-Backbone interact. energy: -0.021 local terms energy: -100.720590 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -14.046 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -12.815 tors. eta vs tors. theta energy: -28.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -263.122511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.122511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.122511 (E_RNA) where: Base-Base interactions energy: -171.962 where: short stacking energy: -79.989 Base-Backbone interact. energy: -0.771 local terms energy: -90.389211 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -21.084 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: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -135.870322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.870322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.870322 (E_RNA) where: Base-Base interactions energy: -61.779 where: short stacking energy: -60.558 Base-Backbone interact. energy: 1.361 local terms energy: -75.452522 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -11.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -125.907084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.907084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.907084 (E_RNA) where: Base-Base interactions energy: -44.632 where: short stacking energy: -45.532 Base-Backbone interact. energy: -0.384 local terms energy: -80.890237 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -7.519 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: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -126.143634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.143634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.143634 (E_RNA) where: Base-Base interactions energy: -44.464 where: short stacking energy: -28.753 Base-Backbone interact. energy: 1.817 local terms energy: -83.496708 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -1.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -123.006049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.006049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.006049 (E_RNA) where: Base-Base interactions energy: -58.355 where: short stacking energy: -32.939 Base-Backbone interact. energy: 1.943 local terms energy: -66.593524 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -15.909 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: 0.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -388.112572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.112572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.112572 (E_RNA) where: Base-Base interactions energy: -267.270 where: short stacking energy: -120.687 Base-Backbone interact. energy: -0.541 local terms energy: -120.301327 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -16.062 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: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -396.542549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.542549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.542549 (E_RNA) where: Base-Base interactions energy: -273.719 where: short stacking energy: -123.075 Base-Backbone interact. energy: -2.264 local terms energy: -120.559088 where: bonds (distance) C4'-P energy: -13.507 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -39.161 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -372.428282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.428282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.428282 (E_RNA) where: Base-Base interactions energy: -251.136 where: short stacking energy: -108.255 Base-Backbone interact. energy: -0.073 local terms energy: -121.219119 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -32.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -360.561830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.561830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.561830 (E_RNA) where: Base-Base interactions energy: -250.127 where: short stacking energy: -110.992 Base-Backbone interact. energy: -0.002 local terms energy: -110.432707 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -32.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -325.289066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.289066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.289066 (E_RNA) where: Base-Base interactions energy: -221.968 where: short stacking energy: -79.629 Base-Backbone interact. energy: -0.756 local terms energy: -102.565023 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -25.345 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -24.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -275.037034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.037034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.037034 (E_RNA) where: Base-Base interactions energy: -173.770 where: short stacking energy: -79.662 Base-Backbone interact. energy: -0.451 local terms energy: -100.815789 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -21.776 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -24.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -136.643392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.643392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.643392 (E_RNA) where: Base-Base interactions energy: -54.992 where: short stacking energy: -54.992 Base-Backbone interact. energy: -0.104 local terms energy: -81.546859 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -17.102 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -16.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -126.846225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.846225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.846225 (E_RNA) where: Base-Base interactions energy: -47.809 where: short stacking energy: -42.714 Base-Backbone interact. energy: -0.162 local terms energy: -78.875287 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -5.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -123.563237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.563237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.563237 (E_RNA) where: Base-Base interactions energy: -47.495 where: short stacking energy: -44.310 Base-Backbone interact. energy: 0.990 local terms energy: -77.058820 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -13.041 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -11.007 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: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -102.555175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.555175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.555175 (E_RNA) where: Base-Base interactions energy: -34.258 where: short stacking energy: -24.089 Base-Backbone interact. energy: -0.630 local terms energy: -67.667236 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -13.940 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: 4.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -403.351766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.351766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.351766 (E_RNA) where: Base-Base interactions energy: -283.542 where: short stacking energy: -119.491 Base-Backbone interact. energy: -0.025 local terms energy: -119.785158 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -34.002 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: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -390.010097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.010097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.010097 (E_RNA) where: Base-Base interactions energy: -261.167 where: short stacking energy: -123.351 Base-Backbone interact. energy: -0.736 local terms energy: -128.107250 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -27.844 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -38.886 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: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -381.873783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.873783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.873783 (E_RNA) where: Base-Base interactions energy: -261.605 where: short stacking energy: -115.833 Base-Backbone interact. energy: -0.807 local terms energy: -119.462120 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -370.146610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.146610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.146610 (E_RNA) where: Base-Base interactions energy: -247.351 where: short stacking energy: -112.090 Base-Backbone interact. energy: -0.002 local terms energy: -122.793189 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -315.061861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.061861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.061861 (E_RNA) where: Base-Base interactions energy: -215.587 where: short stacking energy: -80.227 Base-Backbone interact. energy: -0.409 local terms energy: -99.066339 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -262.077874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.077874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.077874 (E_RNA) where: Base-Base interactions energy: -156.137 where: short stacking energy: -73.945 Base-Backbone interact. energy: -0.188 local terms energy: -105.752608 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -18.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -130.772873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.772873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.772873 (E_RNA) where: Base-Base interactions energy: -46.407 where: short stacking energy: -39.949 Base-Backbone interact. energy: 2.617 local terms energy: -86.983227 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -8.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -117.239311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.239311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.239311 (E_RNA) where: Base-Base interactions energy: -43.195 where: short stacking energy: -43.195 Base-Backbone interact. energy: -0.282 local terms energy: -73.761428 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -4.728 tors. eta vs tors. theta energy: -5.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -108.556130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.556130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.556130 (E_RNA) where: Base-Base interactions energy: -39.123 where: short stacking energy: -35.113 Base-Backbone interact. energy: -0.205 local terms energy: -69.228025 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -19.764 flat angles C4'-P-C4' energy: -14.913 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -2.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -114.069655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.069655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.069655 (E_RNA) where: Base-Base interactions energy: -44.705 where: short stacking energy: -33.292 Base-Backbone interact. energy: 1.746 local terms energy: -71.110727 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -13.811 flat angles P-C4'-P energy: -12.571 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: 172 Temperature: 0.900000 Total energy: -390.558914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.558914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.558914 (E_RNA) where: Base-Base interactions energy: -265.816 where: short stacking energy: -126.922 Base-Backbone interact. energy: -0.197 local terms energy: -124.546225 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -19.211 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: 9 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -385.693473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.693473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.693473 (E_RNA) where: Base-Base interactions energy: -257.081 where: short stacking energy: -113.447 Base-Backbone interact. energy: -0.671 local terms energy: -127.941564 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -389.570520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.570520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.570520 (E_RNA) where: Base-Base interactions energy: -263.598 where: short stacking energy: -126.125 Base-Backbone interact. energy: -1.036 local terms energy: -124.936731 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -373.687119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.687119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.687119 (E_RNA) where: Base-Base interactions energy: -253.982 where: short stacking energy: -107.499 Base-Backbone interact. energy: -0.008 local terms energy: -119.697299 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -16.076 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: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -301.000116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.000116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.000116 (E_RNA) where: Base-Base interactions energy: -194.399 where: short stacking energy: -85.369 Base-Backbone interact. energy: -1.152 local terms energy: -105.449272 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -291.693946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.693946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.693946 (E_RNA) where: Base-Base interactions energy: -193.181 where: short stacking energy: -77.633 Base-Backbone interact. energy: -0.145 local terms energy: -98.367864 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -18.461 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: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -131.186029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.186029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.186029 (E_RNA) where: Base-Base interactions energy: -43.862 where: short stacking energy: -43.862 Base-Backbone interact. energy: -0.137 local terms energy: -87.187464 where: bonds (distance) C4'-P energy: -19.551 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -17.817 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -8.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -125.695776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.695776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.695776 (E_RNA) where: Base-Base interactions energy: -50.387 where: short stacking energy: -49.798 Base-Backbone interact. energy: -0.192 local terms energy: -75.116909 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -6.327 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: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -113.840109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.840109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.840109 (E_RNA) where: Base-Base interactions energy: -42.388 where: short stacking energy: -39.267 Base-Backbone interact. energy: 0.760 local terms energy: -72.211835 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -14.574 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -1.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -112.164765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.164765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.164765 (E_RNA) where: Base-Base interactions energy: -46.561 where: short stacking energy: -40.293 Base-Backbone interact. energy: 0.106 local terms energy: -65.709705 where: bonds (distance) C4'-P energy: -20.639 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -4.003 tors. eta vs tors. theta energy: -1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -387.362732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.362732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.362732 (E_RNA) where: Base-Base interactions energy: -262.097 where: short stacking energy: -118.448 Base-Backbone interact. energy: -0.332 local terms energy: -124.933548 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -17.673 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: 2, replica: 9 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -385.223746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.223746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.223746 (E_RNA) where: Base-Base interactions energy: -263.021 where: short stacking energy: -122.586 Base-Backbone interact. energy: -0.001 local terms energy: -122.202319 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -35.677 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: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -373.196857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.196857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.196857 (E_RNA) where: Base-Base interactions energy: -252.556 where: short stacking energy: -113.246 Base-Backbone interact. energy: -0.018 local terms energy: -120.623037 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -380.192201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.192201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.192201 (E_RNA) where: Base-Base interactions energy: -263.373 where: short stacking energy: -119.553 Base-Backbone interact. energy: -0.143 local terms energy: -116.676166 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -34.145 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: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -290.206043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.206043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.206043 (E_RNA) where: Base-Base interactions energy: -186.628 where: short stacking energy: -93.747 Base-Backbone interact. energy: -1.219 local terms energy: -102.359646 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -17.380 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -24.088 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: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -321.809189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.809189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.809189 (E_RNA) where: Base-Base interactions energy: -210.957 where: short stacking energy: -89.280 Base-Backbone interact. energy: -1.112 local terms energy: -109.740296 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -17.378 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -134.434279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.434279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.434279 (E_RNA) where: Base-Base interactions energy: -54.297 where: short stacking energy: -49.111 Base-Backbone interact. energy: 1.132 local terms energy: -81.269624 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -117.590303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.590303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.590303 (E_RNA) where: Base-Base interactions energy: -45.774 where: short stacking energy: -45.774 Base-Backbone interact. energy: 1.584 local terms energy: -73.399861 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -17.681 flat angles C4'-P-C4' energy: -14.984 flat angles P-C4'-P energy: -8.308 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: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -116.986559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.986559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.986559 (E_RNA) where: Base-Base interactions energy: -41.451 where: short stacking energy: -41.292 Base-Backbone interact. energy: 0.501 local terms energy: -76.035878 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -3.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -102.907886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.907886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.907886 (E_RNA) where: Base-Base interactions energy: -32.118 where: short stacking energy: -23.334 Base-Backbone interact. energy: 1.392 local terms energy: -72.181962 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: 4.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -392.618811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.618811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.618811 (E_RNA) where: Base-Base interactions energy: -260.247 where: short stacking energy: -117.112 Base-Backbone interact. energy: -0.344 local terms energy: -132.027860 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.672 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -389.777808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.777808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.777808 (E_RNA) where: Base-Base interactions energy: -264.716 where: short stacking energy: -120.868 Base-Backbone interact. energy: -0.611 local terms energy: -124.450162 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -20.255 tors. eta vs tors. theta energy: -34.865 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: 174 Temperature: 1.000000 Total energy: -378.686651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.686651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.686651 (E_RNA) where: Base-Base interactions energy: -261.906 where: short stacking energy: -117.960 Base-Backbone interact. energy: 0.920 local terms energy: -117.700371 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -18.723 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: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -380.431471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.431471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.431471 (E_RNA) where: Base-Base interactions energy: -270.695 where: short stacking energy: -123.668 Base-Backbone interact. energy: 2.681 local terms energy: -112.416804 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -22.805 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -33.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -314.483450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.483450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.483450 (E_RNA) where: Base-Base interactions energy: -201.333 where: short stacking energy: -90.168 Base-Backbone interact. energy: -0.945 local terms energy: -112.204746 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -27.244 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: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -290.910727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.910727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.910727 (E_RNA) where: Base-Base interactions energy: -195.471 where: short stacking energy: -89.818 Base-Backbone interact. energy: -0.022 local terms energy: -95.417421 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -20.877 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -25.997 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: 174 Temperature: 1.200000 Total energy: -150.575406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.575406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.575406 (E_RNA) where: Base-Base interactions energy: -64.113 where: short stacking energy: -63.182 Base-Backbone interact. energy: -0.044 local terms energy: -86.418148 where: bonds (distance) C4'-P energy: -17.809 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -15.096 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: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -129.137804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.137804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.137804 (E_RNA) where: Base-Base interactions energy: -45.510 where: short stacking energy: -45.510 Base-Backbone interact. energy: -0.169 local terms energy: -83.458577 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -3.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -121.179892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.179892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.179892 (E_RNA) where: Base-Base interactions energy: -39.263 where: short stacking energy: -34.491 Base-Backbone interact. energy: -0.704 local terms energy: -81.213489 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -15.030 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -5.339 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: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -102.831036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.831036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.831036 (E_RNA) where: Base-Base interactions energy: -43.265 where: short stacking energy: -20.979 Base-Backbone interact. energy: -0.837 local terms energy: -58.728873 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -15.301 flat angles C4'-P-C4' energy: -18.332 flat angles P-C4'-P energy: -9.662 tors. eta vs tors. theta energy: 2.789 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: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -396.465628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.465628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.465628 (E_RNA) where: Base-Base interactions energy: -266.334 where: short stacking energy: -123.140 Base-Backbone interact. energy: -0.279 local terms energy: -129.851867 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -381.214314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.214314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.214314 (E_RNA) where: Base-Base interactions energy: -267.908 where: short stacking energy: -118.833 Base-Backbone interact. energy: -0.016 local terms energy: -113.290020 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -15.645 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: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -381.916694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.916694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.916694 (E_RNA) where: Base-Base interactions energy: -266.220 where: short stacking energy: -124.954 Base-Backbone interact. energy: -0.025 local terms energy: -115.671365 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -22.147 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -375.485621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.485621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.485621 (E_RNA) where: Base-Base interactions energy: -254.153 where: short stacking energy: -116.387 Base-Backbone interact. energy: 0.099 local terms energy: -121.432029 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -13.034 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -19.476 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: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -307.206507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.206507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.206507 (E_RNA) where: Base-Base interactions energy: -206.440 where: short stacking energy: -79.966 Base-Backbone interact. energy: -1.018 local terms energy: -99.748992 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -22.925 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -288.203940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.203940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.203940 (E_RNA) where: Base-Base interactions energy: -179.207 where: short stacking energy: -78.197 Base-Backbone interact. energy: -0.031 local terms energy: -108.965611 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -29.065 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: 10 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -132.341986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.341986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.341986 (E_RNA) where: Base-Base interactions energy: -57.106 where: short stacking energy: -44.492 Base-Backbone interact. energy: -0.314 local terms energy: -74.922454 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -14.815 flat angles P-C4'-P energy: -13.524 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: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -122.977960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.977960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.977960 (E_RNA) where: Base-Base interactions energy: -52.792 where: short stacking energy: -40.317 Base-Backbone interact. energy: -0.159 local terms energy: -70.026653 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -109.735521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.735521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.735521 (E_RNA) where: Base-Base interactions energy: -47.200 where: short stacking energy: -40.252 Base-Backbone interact. energy: -0.231 local terms energy: -62.304425 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -9.503 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -2.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -114.078160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.078160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.078160 (E_RNA) where: Base-Base interactions energy: -41.615 where: short stacking energy: -31.349 Base-Backbone interact. energy: -0.016 local terms energy: -72.446871 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -15.660 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -5.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -383.798206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.798206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.798206 (E_RNA) where: Base-Base interactions energy: -264.039 where: short stacking energy: -120.609 Base-Backbone interact. energy: -0.035 local terms energy: -119.724155 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -31.080 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: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -380.525533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.525533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.525533 (E_RNA) where: Base-Base interactions energy: -268.760 where: short stacking energy: -118.503 Base-Backbone interact. energy: -0.014 local terms energy: -111.752031 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -15.754 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: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -374.085135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.085135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.085135 (E_RNA) where: Base-Base interactions energy: -252.107 where: short stacking energy: -110.370 Base-Backbone interact. energy: -0.644 local terms energy: -121.334132 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -38.391 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: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -372.039218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.039218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.039218 (E_RNA) where: Base-Base interactions energy: -254.014 where: short stacking energy: -107.823 Base-Backbone interact. energy: -0.365 local terms energy: -117.660431 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -33.749 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: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -279.681986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.681986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.681986 (E_RNA) where: Base-Base interactions energy: -186.172 where: short stacking energy: -92.982 Base-Backbone interact. energy: -0.568 local terms energy: -92.942118 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -13.585 flat angles C4'-P-C4' energy: -21.408 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -27.192 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -299.161281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.161281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.161281 (E_RNA) where: Base-Base interactions energy: -195.516 where: short stacking energy: -86.540 Base-Backbone interact. energy: -0.107 local terms energy: -103.538355 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -9.878 tors. eta vs tors. theta energy: -25.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -118.277595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.277595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.277595 (E_RNA) where: Base-Base interactions energy: -39.269 where: short stacking energy: -34.498 Base-Backbone interact. energy: -0.307 local terms energy: -78.701674 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -6.290 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: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -121.264274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.264274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.264274 (E_RNA) where: Base-Base interactions energy: -44.964 where: short stacking energy: -40.434 Base-Backbone interact. energy: -0.502 local terms energy: -75.798518 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -2.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -123.382345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.382345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.382345 (E_RNA) where: Base-Base interactions energy: -59.353 where: short stacking energy: -34.209 Base-Backbone interact. energy: 1.364 local terms energy: -65.392931 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -13.205 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: 10, replica: 8 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -110.947590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.947590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.947590 (E_RNA) where: Base-Base interactions energy: -39.308 where: short stacking energy: -39.308 Base-Backbone interact. energy: 1.273 local terms energy: -72.912954 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -13.031 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -392.914009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.914009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.914009 (E_RNA) where: Base-Base interactions energy: -266.888 where: short stacking energy: -124.297 Base-Backbone interact. energy: -0.605 local terms energy: -125.420971 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -37.518 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: 177 Temperature: 0.950000 Total energy: -390.935775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.935775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.935775 (E_RNA) where: Base-Base interactions energy: -268.725 where: short stacking energy: -123.880 Base-Backbone interact. energy: -0.938 local terms energy: -121.273243 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -26.333 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -381.549770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.549770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.549770 (E_RNA) where: Base-Base interactions energy: -263.440 where: short stacking energy: -122.413 Base-Backbone interact. energy: -0.041 local terms energy: -118.068499 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -20.856 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: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -373.679394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.679394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.679394 (E_RNA) where: Base-Base interactions energy: -257.253 where: short stacking energy: -118.650 Base-Backbone interact. energy: -0.070 local terms energy: -116.355890 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -34.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -295.134682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.134682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.134682 (E_RNA) where: Base-Base interactions energy: -183.887 where: short stacking energy: -79.095 Base-Backbone interact. energy: -0.985 local terms energy: -110.262021 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -20.593 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -23.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -288.029926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.029926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.029926 (E_RNA) where: Base-Base interactions energy: -194.119 where: short stacking energy: -84.973 Base-Backbone interact. energy: 0.667 local terms energy: -94.578056 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -21.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -148.738862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.738862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.738862 (E_RNA) where: Base-Base interactions energy: -62.786 where: short stacking energy: -56.422 Base-Backbone interact. energy: -0.286 local terms energy: -85.667185 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -17.252 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -10.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -121.817910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.817910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.817910 (E_RNA) where: Base-Base interactions energy: -48.763 where: short stacking energy: -35.735 Base-Backbone interact. energy: -1.349 local terms energy: -71.706325 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -9.175 tors. eta vs tors. theta energy: -6.969 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: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -106.818948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.818948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.818948 (E_RNA) where: Base-Base interactions energy: -40.000 where: short stacking energy: -33.697 Base-Backbone interact. energy: 1.424 local terms energy: -68.242781 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -103.505052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.505052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.505052 (E_RNA) where: Base-Base interactions energy: -29.654 where: short stacking energy: -28.733 Base-Backbone interact. energy: -0.398 local terms energy: -73.453367 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -4.110 tors. eta vs tors. theta energy: -9.245 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: 9 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -397.014569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.014569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.014569 (E_RNA) where: Base-Base interactions energy: -258.775 where: short stacking energy: -116.811 Base-Backbone interact. energy: -0.001 local terms energy: -138.238937 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -19.278 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: 2, replica: 2 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -374.383143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.383143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.383143 (E_RNA) where: Base-Base interactions energy: -245.528 where: short stacking energy: -107.268 Base-Backbone interact. energy: -0.201 local terms energy: -128.654942 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -36.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -375.658649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.658649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.658649 (E_RNA) where: Base-Base interactions energy: -250.292 where: short stacking energy: -115.175 Base-Backbone interact. energy: -1.199 local terms energy: -124.167735 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -38.168 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: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -375.988735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.988735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.988735 (E_RNA) where: Base-Base interactions energy: -262.266 where: short stacking energy: -117.496 Base-Backbone interact. energy: 2.813 local terms energy: -116.535587 where: bonds (distance) C4'-P energy: -16.820 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -34.362 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: 178 Temperature: 1.100000 Total energy: -279.498189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.498189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.498189 (E_RNA) where: Base-Base interactions energy: -179.425 where: short stacking energy: -82.962 Base-Backbone interact. energy: -0.175 local terms energy: -99.898517 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -10.643 tors. eta vs tors. theta energy: -23.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -285.048933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.048933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.048933 (E_RNA) where: Base-Base interactions energy: -190.574 where: short stacking energy: -75.180 Base-Backbone interact. energy: -0.324 local terms energy: -94.151019 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -11.172 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -136.896336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.896336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.896336 (E_RNA) where: Base-Base interactions energy: -53.037 where: short stacking energy: -33.352 Base-Backbone interact. energy: 0.922 local terms energy: -84.781508 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -5.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -123.435049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.435049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.435049 (E_RNA) where: Base-Base interactions energy: -54.056 where: short stacking energy: -49.146 Base-Backbone interact. energy: -0.840 local terms energy: -68.538611 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -127.272579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.272579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.272579 (E_RNA) where: Base-Base interactions energy: -33.155 where: short stacking energy: -29.648 Base-Backbone interact. energy: 0.087 local terms energy: -94.204951 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -11.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -103.328003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.328003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.328003 (E_RNA) where: Base-Base interactions energy: -35.790 where: short stacking energy: -32.357 Base-Backbone interact. energy: -0.648 local terms energy: -66.890178 where: bonds (distance) C4'-P energy: -14.803 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -1.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -390.462189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.462189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.462189 (E_RNA) where: Base-Base interactions energy: -260.807 where: short stacking energy: -119.942 Base-Backbone interact. energy: -0.064 local terms energy: -129.591262 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -16.569 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -394.846313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.846313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.846313 (E_RNA) where: Base-Base interactions energy: -266.680 where: short stacking energy: -121.886 Base-Backbone interact. energy: 1.502 local terms energy: -129.667748 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -39.976 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: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -376.707926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.707926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.707926 (E_RNA) where: Base-Base interactions energy: -253.087 where: short stacking energy: -97.147 Base-Backbone interact. energy: -0.107 local terms energy: -123.514382 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -377.960494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.960494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.960494 (E_RNA) where: Base-Base interactions energy: -258.188 where: short stacking energy: -122.459 Base-Backbone interact. energy: -0.032 local terms energy: -119.739911 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -35.321 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -304.828074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.828074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.828074 (E_RNA) where: Base-Base interactions energy: -197.142 where: short stacking energy: -96.115 Base-Backbone interact. energy: -0.740 local terms energy: -106.946372 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -13.147 tors. eta vs tors. theta energy: -28.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -284.036366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.036366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.036366 (E_RNA) where: Base-Base interactions energy: -184.502 where: short stacking energy: -89.104 Base-Backbone interact. energy: -0.106 local terms energy: -99.428848 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -25.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -166.669412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.669412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.669412 (E_RNA) where: Base-Base interactions energy: -80.573 where: short stacking energy: -58.887 Base-Backbone interact. energy: -0.333 local terms energy: -85.763567 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -17.197 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -11.503 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: 179 Temperature: 1.250000 Total energy: -115.365831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.365831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.365831 (E_RNA) where: Base-Base interactions energy: -53.149 where: short stacking energy: -35.981 Base-Backbone interact. energy: -0.253 local terms energy: -61.963735 where: bonds (distance) C4'-P energy: -17.271 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -17.761 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: 4.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -109.455131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.455131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.455131 (E_RNA) where: Base-Base interactions energy: -32.123 where: short stacking energy: -32.123 Base-Backbone interact. energy: -0.192 local terms energy: -77.139780 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -16.048 flat angles P-C4'-P energy: -6.679 tors. eta vs tors. theta energy: -6.071 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: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -105.927604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.927604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.927604 (E_RNA) where: Base-Base interactions energy: -35.873 where: short stacking energy: -35.704 Base-Backbone interact. energy: -0.313 local terms energy: -69.741702 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -19.256 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -3.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -396.377634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.377634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.377634 (E_RNA) where: Base-Base interactions energy: -259.426 where: short stacking energy: -116.313 Base-Backbone interact. energy: -0.531 local terms energy: -136.421374 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -26.038 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -19.675 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: 2, replica: 9 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -382.977017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.977017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.977017 (E_RNA) where: Base-Base interactions energy: -254.091 where: short stacking energy: -115.300 Base-Backbone interact. energy: -0.000 local terms energy: -128.885644 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -18.728 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: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -381.822511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.822511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.822511 (E_RNA) where: Base-Base interactions energy: -255.505 where: short stacking energy: -116.541 Base-Backbone interact. energy: -0.060 local terms energy: -126.258185 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -32.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -366.815137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.815137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.815137 (E_RNA) where: Base-Base interactions energy: -245.972 where: short stacking energy: -102.477 Base-Backbone interact. energy: -0.598 local terms energy: -120.245557 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -285.199028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.199028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.199028 (E_RNA) where: Base-Base interactions energy: -176.217 where: short stacking energy: -77.084 Base-Backbone interact. energy: -0.073 local terms energy: -108.908779 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -22.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -293.113713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.113713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.113713 (E_RNA) where: Base-Base interactions energy: -186.218 where: short stacking energy: -78.041 Base-Backbone interact. energy: -1.337 local terms energy: -105.558428 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -20.944 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -141.132718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.132718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.132718 (E_RNA) where: Base-Base interactions energy: -53.621 where: short stacking energy: -43.987 Base-Backbone interact. energy: -0.618 local terms energy: -86.893372 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -10.598 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: 8 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -146.418775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.418775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.418775 (E_RNA) where: Base-Base interactions energy: -73.352 where: short stacking energy: -37.862 Base-Backbone interact. energy: -1.105 local terms energy: -71.962643 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -14.464 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -4.225 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: 1 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -109.409599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.409599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.409599 (E_RNA) where: Base-Base interactions energy: -37.225 where: short stacking energy: -35.092 Base-Backbone interact. energy: -0.392 local terms energy: -71.792885 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -18.509 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: 3.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -124.832958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.832958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.832958 (E_RNA) where: Base-Base interactions energy: -42.468 where: short stacking energy: -31.390 Base-Backbone interact. energy: -0.732 local terms energy: -81.633258 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -7.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -390.752377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.752377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.752377 (E_RNA) where: Base-Base interactions energy: -261.283 where: short stacking energy: -124.028 Base-Backbone interact. energy: -0.052 local terms energy: -129.417229 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -379.642105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.642105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.642105 (E_RNA) where: Base-Base interactions energy: -257.119 where: short stacking energy: -123.025 Base-Backbone interact. energy: 0.849 local terms energy: -123.371396 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -374.948761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.948761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.948761 (E_RNA) where: Base-Base interactions energy: -259.300 where: short stacking energy: -118.137 Base-Backbone interact. energy: -0.001 local terms energy: -115.647575 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -16.670 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: 181 Temperature: 1.050000 Total energy: -356.137501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.137501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.137501 (E_RNA) where: Base-Base interactions energy: -244.852 where: short stacking energy: -101.373 Base-Backbone interact. energy: -0.107 local terms energy: -111.178524 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -316.026229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.026229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.026229 (E_RNA) where: Base-Base interactions energy: -213.883 where: short stacking energy: -89.703 Base-Backbone interact. energy: -0.446 local terms energy: -101.697156 where: bonds (distance) C4'-P energy: -17.721 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -279.139605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.139605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.139605 (E_RNA) where: Base-Base interactions energy: -179.317 where: short stacking energy: -77.376 Base-Backbone interact. energy: -0.296 local terms energy: -99.526614 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -22.107 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: 10 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -143.721358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.721358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.721358 (E_RNA) where: Base-Base interactions energy: -76.218 where: short stacking energy: -33.774 Base-Backbone interact. energy: -0.147 local terms energy: -67.356331 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -16.835 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -132.568202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.568202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.568202 (E_RNA) where: Base-Base interactions energy: -50.877 where: short stacking energy: -50.877 Base-Backbone interact. energy: -0.222 local terms energy: -81.469495 where: bonds (distance) C4'-P energy: -14.848 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -153.138602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.138602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.138602 (E_RNA) where: Base-Base interactions energy: -72.208 where: short stacking energy: -37.526 Base-Backbone interact. energy: -0.209 local terms energy: -80.721740 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -5.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -112.740399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.740399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.740399 (E_RNA) where: Base-Base interactions energy: -47.185 where: short stacking energy: -35.908 Base-Backbone interact. energy: 4.772 local terms energy: -70.327862 where: bonds (distance) C4'-P energy: -18.997 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -17.957 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -395.462061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.462061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.462061 (E_RNA) where: Base-Base interactions energy: -267.166 where: short stacking energy: -124.451 Base-Backbone interact. energy: -0.159 local terms energy: -128.136799 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -396.402133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.402133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.402133 (E_RNA) where: Base-Base interactions energy: -271.108 where: short stacking energy: -122.027 Base-Backbone interact. energy: -0.425 local terms energy: -124.869597 where: bonds (distance) C4'-P energy: -17.550 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -374.097281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.097281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.097281 (E_RNA) where: Base-Base interactions energy: -255.454 where: short stacking energy: -117.115 Base-Backbone interact. energy: -0.754 local terms energy: -117.889255 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -17.269 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -22.353 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: 4, replica: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -386.283475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.283475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.283475 (E_RNA) where: Base-Base interactions energy: -274.599 where: short stacking energy: -119.534 Base-Backbone interact. energy: -0.133 local terms energy: -111.551802 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -296.981545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.981545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.981545 (E_RNA) where: Base-Base interactions energy: -187.096 where: short stacking energy: -86.447 Base-Backbone interact. energy: -0.006 local terms energy: -109.880134 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -26.958 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: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -297.420018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.420018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.420018 (E_RNA) where: Base-Base interactions energy: -187.460 where: short stacking energy: -84.904 Base-Backbone interact. energy: -1.288 local terms energy: -108.672313 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -25.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -160.197968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.197968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.197968 (E_RNA) where: Base-Base interactions energy: -90.205 where: short stacking energy: -53.539 Base-Backbone interact. energy: -0.268 local terms energy: -69.724422 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -7.112 tors. eta vs tors. theta energy: -8.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -123.593207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.593207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.593207 (E_RNA) where: Base-Base interactions energy: -55.166 where: short stacking energy: -29.652 Base-Backbone interact. energy: -0.473 local terms energy: -67.954367 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -13.142 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: 2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -114.008329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.008329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.008329 (E_RNA) where: Base-Base interactions energy: -49.053 where: short stacking energy: -26.064 Base-Backbone interact. energy: -1.493 local terms energy: -63.461799 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -10.758 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: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -107.357919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.357919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.357919 (E_RNA) where: Base-Base interactions energy: -45.060 where: short stacking energy: -23.514 Base-Backbone interact. energy: -0.263 local terms energy: -62.034406 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -15.117 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: 1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -399.035228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.035228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.035228 (E_RNA) where: Base-Base interactions energy: -270.427 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.399 local terms energy: -128.209098 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -34.485 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: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -391.688326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.688326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.688326 (E_RNA) where: Base-Base interactions energy: -264.912 where: short stacking energy: -121.665 Base-Backbone interact. energy: -0.301 local terms energy: -126.475724 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -377.657741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.657741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.657741 (E_RNA) where: Base-Base interactions energy: -261.948 where: short stacking energy: -113.246 Base-Backbone interact. energy: -0.088 local terms energy: -115.621069 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -377.837757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.837757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.837757 (E_RNA) where: Base-Base interactions energy: -255.076 where: short stacking energy: -112.966 Base-Backbone interact. energy: -0.051 local terms energy: -122.710613 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -34.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -277.224714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.224714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.224714 (E_RNA) where: Base-Base interactions energy: -170.626 where: short stacking energy: -79.571 Base-Backbone interact. energy: -0.238 local terms energy: -106.359931 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -16.791 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -23.206 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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -305.390536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.390536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.390536 (E_RNA) where: Base-Base interactions energy: -199.656 where: short stacking energy: -81.711 Base-Backbone interact. energy: -0.611 local terms energy: -105.123330 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -18.557 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -27.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -132.001858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.001858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.001858 (E_RNA) where: Base-Base interactions energy: -55.751 where: short stacking energy: -31.984 Base-Backbone interact. energy: -0.375 local terms energy: -75.875781 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -15.661 flat angles P-C4'-P energy: -11.498 tors. eta vs tors. theta energy: 0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -138.219357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.219357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.219357 (E_RNA) where: Base-Base interactions energy: -57.380 where: short stacking energy: -54.902 Base-Backbone interact. energy: -0.264 local terms energy: -80.575830 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -19.273 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -11.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -106.269961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.269961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.269961 (E_RNA) where: Base-Base interactions energy: -30.355 where: short stacking energy: -30.355 Base-Backbone interact. energy: -0.179 local terms energy: -75.735445 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -0.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -129.223155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.223155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.223155 (E_RNA) where: Base-Base interactions energy: -53.392 where: short stacking energy: -36.600 Base-Backbone interact. energy: 0.753 local terms energy: -76.584493 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -15.915 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: 9 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -394.314885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.314885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.314885 (E_RNA) where: Base-Base interactions energy: -267.566 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.300 local terms energy: -126.449025 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -33.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -388.642872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.642872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.642872 (E_RNA) where: Base-Base interactions energy: -257.859 where: short stacking energy: -120.675 Base-Backbone interact. energy: -0.185 local terms energy: -130.598998 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -26.866 flat angles P-C4'-P energy: -19.357 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: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -376.573980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.573980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.573980 (E_RNA) where: Base-Base interactions energy: -261.821 where: short stacking energy: -118.899 Base-Backbone interact. energy: -0.001 local terms energy: -114.752593 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -15.042 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: 4, replica: 7 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -372.337352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.337352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.337352 (E_RNA) where: Base-Base interactions energy: -254.413 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.717 local terms energy: -117.206625 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -324.829867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.829867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.829867 (E_RNA) where: Base-Base interactions energy: -228.557 where: short stacking energy: -94.538 Base-Backbone interact. energy: -0.102 local terms energy: -96.171077 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -11.417 tors. eta vs tors. theta energy: -25.577 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: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -275.250653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.250653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.250653 (E_RNA) where: Base-Base interactions energy: -173.487 where: short stacking energy: -82.634 Base-Backbone interact. energy: -0.120 local terms energy: -101.644146 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -23.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -131.152849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.152849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.152849 (E_RNA) where: Base-Base interactions energy: -54.975 where: short stacking energy: -51.839 Base-Backbone interact. energy: -0.570 local terms energy: -75.607921 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -16.940 flat angles P-C4'-P energy: -11.908 tors. eta vs tors. theta energy: -8.982 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: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -113.736257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.736257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.736257 (E_RNA) where: Base-Base interactions energy: -47.489 where: short stacking energy: -40.053 Base-Backbone interact. energy: -0.227 local terms energy: -66.020527 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -14.836 flat angles C4'-P-C4' energy: -15.438 flat angles P-C4'-P energy: -15.980 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: 184 Temperature: 1.300000 Total energy: -131.401456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.401456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.401456 (E_RNA) where: Base-Base interactions energy: -57.690 where: short stacking energy: -50.178 Base-Backbone interact. energy: -0.776 local terms energy: -72.935126 where: bonds (distance) C4'-P energy: -12.501 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -112.735355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.735355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.735355 (E_RNA) where: Base-Base interactions energy: -42.260 where: short stacking energy: -42.260 Base-Backbone interact. energy: 1.118 local terms energy: -71.593603 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -17.561 flat angles C4'-P-C4' energy: -13.234 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -9.819 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: 1, replica: 9 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -394.719864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.719864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.719864 (E_RNA) where: Base-Base interactions energy: -269.361 where: short stacking energy: -119.019 Base-Backbone interact. energy: -0.000 local terms energy: -125.358411 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -390.578776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.578776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.578776 (E_RNA) where: Base-Base interactions energy: -263.815 where: short stacking energy: -116.805 Base-Backbone interact. energy: -0.003 local terms energy: -126.760678 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -368.230350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.230350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.230350 (E_RNA) where: Base-Base interactions energy: -251.057 where: short stacking energy: -110.151 Base-Backbone interact. energy: -0.378 local terms energy: -116.795540 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -373.614649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.614649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.614649 (E_RNA) where: Base-Base interactions energy: -257.472 where: short stacking energy: -114.085 Base-Backbone interact. energy: -1.189 local terms energy: -114.953983 where: bonds (distance) C4'-P energy: -14.534 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.470 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: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -281.430572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.430572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.430572 (E_RNA) where: Base-Base interactions energy: -183.732 where: short stacking energy: -74.442 Base-Backbone interact. energy: 3.457 local terms energy: -101.154804 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -19.085 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -247.728064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.728064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.728064 (E_RNA) where: Base-Base interactions energy: -153.799 where: short stacking energy: -73.863 Base-Backbone interact. energy: -0.092 local terms energy: -93.837441 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -12.353 tors. eta vs tors. theta energy: -18.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -120.875349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.875349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.875349 (E_RNA) where: Base-Base interactions energy: -53.647 where: short stacking energy: -47.412 Base-Backbone interact. energy: -0.275 local terms energy: -66.952773 where: bonds (distance) C4'-P energy: -10.282 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -130.069789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.069789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.069789 (E_RNA) where: Base-Base interactions energy: -58.073 where: short stacking energy: -32.761 Base-Backbone interact. energy: -0.085 local terms energy: -71.911733 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -21.319 flat angles P-C4'-P energy: -11.929 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: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -110.418648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.418648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.418648 (E_RNA) where: Base-Base interactions energy: -40.713 where: short stacking energy: -33.559 Base-Backbone interact. energy: 2.416 local terms energy: -72.121465 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: 2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -103.173082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.173082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.173082 (E_RNA) where: Base-Base interactions energy: -31.507 where: short stacking energy: -27.001 Base-Backbone interact. energy: -0.038 local terms energy: -71.628325 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -18.630 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: 0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -393.084966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.084966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.084966 (E_RNA) where: Base-Base interactions energy: -264.782 where: short stacking energy: -124.525 Base-Backbone interact. energy: -0.008 local terms energy: -128.294844 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -35.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -380.913103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.913103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.913103 (E_RNA) where: Base-Base interactions energy: -255.302 where: short stacking energy: -120.081 Base-Backbone interact. energy: -0.298 local terms energy: -125.312408 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -38.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -369.484461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.484461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.484461 (E_RNA) where: Base-Base interactions energy: -249.541 where: short stacking energy: -109.366 Base-Backbone interact. energy: -0.006 local terms energy: -119.937626 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -33.946 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: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -357.346266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.346266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.346266 (E_RNA) where: Base-Base interactions energy: -239.114 where: short stacking energy: -112.951 Base-Backbone interact. energy: -0.037 local terms energy: -118.195224 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -31.922 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: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -297.414018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.414018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.414018 (E_RNA) where: Base-Base interactions energy: -196.037 where: short stacking energy: -73.519 Base-Backbone interact. energy: 0.590 local terms energy: -101.967172 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -22.081 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -264.390072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.390072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.390072 (E_RNA) where: Base-Base interactions energy: -165.953 where: short stacking energy: -85.449 Base-Backbone interact. energy: -0.198 local terms energy: -98.238528 where: bonds (distance) C4'-P energy: -14.353 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -24.709 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: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -146.165974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.165974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.165974 (E_RNA) where: Base-Base interactions energy: -58.736 where: short stacking energy: -49.083 Base-Backbone interact. energy: -0.970 local terms energy: -86.460174 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -7.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -125.183170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.183170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.183170 (E_RNA) where: Base-Base interactions energy: -48.310 where: short stacking energy: -39.617 Base-Backbone interact. energy: 0.166 local terms energy: -77.038980 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -28.228 flat angles C4'-P-C4' energy: -12.212 flat angles P-C4'-P energy: -11.043 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: 9, replica: 8 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -106.614733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.614733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.614733 (E_RNA) where: Base-Base interactions energy: -34.361 where: short stacking energy: -30.756 Base-Backbone interact. energy: -0.342 local terms energy: -71.911699 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: 1.204 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: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -122.596602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.596602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.596602 (E_RNA) where: Base-Base interactions energy: -53.612 where: short stacking energy: -39.583 Base-Backbone interact. energy: -0.345 local terms energy: -68.639772 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -9.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -402.371319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.371319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.371319 (E_RNA) where: Base-Base interactions energy: -273.638 where: short stacking energy: -123.957 Base-Backbone interact. energy: -1.341 local terms energy: -127.391812 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -35.853 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: 7 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -386.451144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.451144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.451144 (E_RNA) where: Base-Base interactions energy: -267.465 where: short stacking energy: -122.439 Base-Backbone interact. energy: -0.240 local terms energy: -118.746331 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -27.625 flat angles P-C4'-P energy: -14.421 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: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -377.461672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.461672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.461672 (E_RNA) where: Base-Base interactions energy: -253.597 where: short stacking energy: -113.132 Base-Backbone interact. energy: -0.091 local terms energy: -123.774329 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -370.098656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.098656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.098656 (E_RNA) where: Base-Base interactions energy: -254.992 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.102 local terms energy: -115.004815 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -300.576972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.576972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.576972 (E_RNA) where: Base-Base interactions energy: -203.741 where: short stacking energy: -88.624 Base-Backbone interact. energy: -0.217 local terms energy: -96.619436 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -21.797 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -269.390076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.390076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.390076 (E_RNA) where: Base-Base interactions energy: -171.455 where: short stacking energy: -87.814 Base-Backbone interact. energy: -0.332 local terms energy: -97.603116 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -23.626 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: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -131.985606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.985606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.985606 (E_RNA) where: Base-Base interactions energy: -50.529 where: short stacking energy: -50.549 Base-Backbone interact. energy: -0.692 local terms energy: -80.765409 where: bonds (distance) C4'-P energy: -13.288 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -21.924 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -8.699 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: 8 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -134.064931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.064931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.064931 (E_RNA) where: Base-Base interactions energy: -59.257 where: short stacking energy: -51.786 Base-Backbone interact. energy: 0.113 local terms energy: -74.921255 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -19.018 flat angles C4'-P-C4' energy: -13.966 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -7.175 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: 1 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -115.039427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.039427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.039427 (E_RNA) where: Base-Base interactions energy: -43.192 where: short stacking energy: -43.192 Base-Backbone interact. energy: -0.131 local terms energy: -71.716645 where: bonds (distance) C4'-P energy: -16.681 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -7.283 tors. eta vs tors. theta energy: -10.713 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: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -104.923913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.923913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.923913 (E_RNA) where: Base-Base interactions energy: -31.722 where: short stacking energy: -18.637 Base-Backbone interact. energy: 0.550 local terms energy: -73.752120 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -12.859 tors. eta vs tors. theta energy: 2.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -397.872436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.872436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.872436 (E_RNA) where: Base-Base interactions energy: -264.903 where: short stacking energy: -126.199 Base-Backbone interact. energy: -1.360 local terms energy: -131.609647 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -38.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -391.105523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.105523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.105523 (E_RNA) where: Base-Base interactions energy: -258.605 where: short stacking energy: -117.832 Base-Backbone interact. energy: -1.341 local terms energy: -131.159362 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -36.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -374.853438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.853438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.853438 (E_RNA) where: Base-Base interactions energy: -250.563 where: short stacking energy: -111.962 Base-Backbone interact. energy: -0.112 local terms energy: -124.178653 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -364.566662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.566662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.566662 (E_RNA) where: Base-Base interactions energy: -247.918 where: short stacking energy: -116.124 Base-Backbone interact. energy: -0.002 local terms energy: -116.646814 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -34.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -308.978779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.978779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.978779 (E_RNA) where: Base-Base interactions energy: -204.280 where: short stacking energy: -87.437 Base-Backbone interact. energy: -0.843 local terms energy: -103.856157 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -25.698 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: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -268.513836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.513836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.513836 (E_RNA) where: Base-Base interactions energy: -172.749 where: short stacking energy: -85.561 Base-Backbone interact. energy: -0.243 local terms energy: -95.522061 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -13.359 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -121.382524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.382524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.382524 (E_RNA) where: Base-Base interactions energy: -47.602 where: short stacking energy: -45.572 Base-Backbone interact. energy: -0.173 local terms energy: -73.607686 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -5.934 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -149.352954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.352954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.352954 (E_RNA) where: Base-Base interactions energy: -66.303 where: short stacking energy: -49.966 Base-Backbone interact. energy: -0.931 local terms energy: -82.118984 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -10.059 tors. eta vs tors. theta energy: -9.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -106.329276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.329276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.329276 (E_RNA) where: Base-Base interactions energy: -28.114 where: short stacking energy: -27.149 Base-Backbone interact. energy: -0.702 local terms energy: -77.513727 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -21.429 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: -2.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -111.686068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.686068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.686068 (E_RNA) where: Base-Base interactions energy: -35.188 where: short stacking energy: -34.986 Base-Backbone interact. energy: -0.101 local terms energy: -76.396781 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -17.562 flat angles P-C4'-P energy: -10.501 tors. eta vs tors. theta energy: -5.922 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: 3 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -398.952469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.952469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.952469 (E_RNA) where: Base-Base interactions energy: -273.107 where: short stacking energy: -128.314 Base-Backbone interact. energy: -0.198 local terms energy: -125.647897 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -20.114 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: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -386.113875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.113875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.113875 (E_RNA) where: Base-Base interactions energy: -262.197 where: short stacking energy: -124.089 Base-Backbone interact. energy: -0.735 local terms energy: -123.181960 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -375.162731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.162731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.162731 (E_RNA) where: Base-Base interactions energy: -258.276 where: short stacking energy: -113.811 Base-Backbone interact. energy: -0.038 local terms energy: -116.849096 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -31.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -371.500005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.500005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.500005 (E_RNA) where: Base-Base interactions energy: -251.494 where: short stacking energy: -115.029 Base-Backbone interact. energy: -1.254 local terms energy: -118.751898 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -16.517 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: 5, replica: 5 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -312.106190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.106190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.106190 (E_RNA) where: Base-Base interactions energy: -209.234 where: short stacking energy: -83.809 Base-Backbone interact. energy: -0.122 local terms energy: -102.750145 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -16.385 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -26.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -279.374474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.374474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.374474 (E_RNA) where: Base-Base interactions energy: -173.940 where: short stacking energy: -86.771 Base-Backbone interact. energy: -0.559 local terms energy: -104.875426 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -13.184 tors. eta vs tors. theta energy: -28.813 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: 8 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -128.657389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.657389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.657389 (E_RNA) where: Base-Base interactions energy: -51.791 where: short stacking energy: -48.779 Base-Backbone interact. energy: 0.693 local terms energy: -77.558779 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -6.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -133.900829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.900829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.900829 (E_RNA) where: Base-Base interactions energy: -60.330 where: short stacking energy: -34.194 Base-Backbone interact. energy: -1.148 local terms energy: -72.422430 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -12.279 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -6.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -108.506718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.506718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.506718 (E_RNA) where: Base-Base interactions energy: -36.155 where: short stacking energy: -32.025 Base-Backbone interact. energy: -0.311 local terms energy: -72.040117 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -18.391 flat angles C4'-P-C4' energy: -16.173 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -116.808104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.808104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.808104 (E_RNA) where: Base-Base interactions energy: -38.752 where: short stacking energy: -35.467 Base-Backbone interact. energy: -0.230 local terms energy: -77.825865 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -15.340 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -392.637047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.637047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.637047 (E_RNA) where: Base-Base interactions energy: -274.057 where: short stacking energy: -118.910 Base-Backbone interact. energy: 1.012 local terms energy: -119.592121 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -387.614440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.614440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.614440 (E_RNA) where: Base-Base interactions energy: -260.512 where: short stacking energy: -118.717 Base-Backbone interact. energy: -0.405 local terms energy: -126.697212 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -390.945623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.945623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.945623 (E_RNA) where: Base-Base interactions energy: -260.966 where: short stacking energy: -119.527 Base-Backbone interact. energy: -0.621 local terms energy: -129.358936 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -38.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -367.341807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.341807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.341807 (E_RNA) where: Base-Base interactions energy: -248.165 where: short stacking energy: -104.223 Base-Backbone interact. energy: -0.482 local terms energy: -118.694740 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -313.394919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.394919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.394919 (E_RNA) where: Base-Base interactions energy: -212.765 where: short stacking energy: -102.865 Base-Backbone interact. energy: -0.098 local terms energy: -100.531810 where: bonds (distance) C4'-P energy: -16.009 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -30.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -265.343505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.343505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.343505 (E_RNA) where: Base-Base interactions energy: -155.765 where: short stacking energy: -76.008 Base-Backbone interact. energy: -0.386 local terms energy: -109.192126 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -20.632 flat angles P-C4'-P energy: -14.480 tors. eta vs tors. theta energy: -28.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -120.923418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.923418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.923418 (E_RNA) where: Base-Base interactions energy: -48.652 where: short stacking energy: -38.199 Base-Backbone interact. energy: 0.133 local terms energy: -72.404430 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -6.337 tors. eta vs tors. theta energy: -2.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -133.393360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.393360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.393360 (E_RNA) where: Base-Base interactions energy: -52.554 where: short stacking energy: -38.303 Base-Backbone interact. energy: 1.007 local terms energy: -81.846629 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -4.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -113.751290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.751290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.751290 (E_RNA) where: Base-Base interactions energy: -49.035 where: short stacking energy: -36.619 Base-Backbone interact. energy: -0.405 local terms energy: -64.311199 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -15.252 flat angles P-C4'-P energy: -8.129 tors. eta vs tors. theta energy: -0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -115.395315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.395315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.395315 (E_RNA) where: Base-Base interactions energy: -40.533 where: short stacking energy: -40.533 Base-Backbone interact. energy: -0.195 local terms energy: -74.667605 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -7.128 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -397.743437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.743437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.743437 (E_RNA) where: Base-Base interactions energy: -270.435 where: short stacking energy: -118.690 Base-Backbone interact. energy: -0.253 local terms energy: -127.055602 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -383.911099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.911099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.911099 (E_RNA) where: Base-Base interactions energy: -269.138 where: short stacking energy: -118.764 Base-Backbone interact. energy: -1.024 local terms energy: -113.749778 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -371.578504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.578504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.578504 (E_RNA) where: Base-Base interactions energy: -246.952 where: short stacking energy: -105.071 Base-Backbone interact. energy: 0.606 local terms energy: -125.232581 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -36.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -372.355108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.355108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.355108 (E_RNA) where: Base-Base interactions energy: -252.554 where: short stacking energy: -116.598 Base-Backbone interact. energy: -1.354 local terms energy: -118.446665 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -11.540 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: 5, replica: 5 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -303.240022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.240022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.240022 (E_RNA) where: Base-Base interactions energy: -190.649 where: short stacking energy: -81.935 Base-Backbone interact. energy: -0.157 local terms energy: -112.434002 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -23.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -269.631191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.631191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.631191 (E_RNA) where: Base-Base interactions energy: -163.379 where: short stacking energy: -84.022 Base-Backbone interact. energy: 0.532 local terms energy: -106.783817 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -25.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -131.167322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.167322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.167322 (E_RNA) where: Base-Base interactions energy: -57.779 where: short stacking energy: -38.982 Base-Backbone interact. energy: -0.280 local terms energy: -73.108588 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -7.923 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: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -121.270081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.270081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.270081 (E_RNA) where: Base-Base interactions energy: -42.710 where: short stacking energy: -32.984 Base-Backbone interact. energy: -0.141 local terms energy: -78.418748 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -11.006 tors. eta vs tors. theta energy: -0.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -152.642806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.642806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.642806 (E_RNA) where: Base-Base interactions energy: -77.565 where: short stacking energy: -50.515 Base-Backbone interact. energy: -0.090 local terms energy: -74.987021 where: bonds (distance) C4'-P energy: -13.985 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -14.089 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -9.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -97.965292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.965292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.965292 (E_RNA) where: Base-Base interactions energy: -32.216 where: short stacking energy: -24.735 Base-Backbone interact. energy: -1.949 local terms energy: -63.800681 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -13.204 flat angles P-C4'-P energy: -9.104 tors. eta vs tors. theta energy: 2.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -391.400764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.400764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.400764 (E_RNA) where: Base-Base interactions energy: -264.235 where: short stacking energy: -120.997 Base-Backbone interact. energy: -0.033 local terms energy: -127.132818 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -38.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -379.089295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.089295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.089295 (E_RNA) where: Base-Base interactions energy: -259.257 where: short stacking energy: -116.071 Base-Backbone interact. energy: -0.096 local terms energy: -119.736659 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -28.482 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -35.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -385.618776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.618776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.618776 (E_RNA) where: Base-Base interactions energy: -261.064 where: short stacking energy: -112.615 Base-Backbone interact. energy: -0.251 local terms energy: -124.303865 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -374.380046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.380046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.380046 (E_RNA) where: Base-Base interactions energy: -247.992 where: short stacking energy: -112.497 Base-Backbone interact. energy: -0.004 local terms energy: -126.384607 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -37.947 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: 192 Temperature: 1.100000 Total energy: -269.911650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.911650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.911650 (E_RNA) where: Base-Base interactions energy: -176.562 where: short stacking energy: -87.532 Base-Backbone interact. energy: -0.177 local terms energy: -93.173421 where: bonds (distance) C4'-P energy: -15.700 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -20.823 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: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -302.366611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.366611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.366611 (E_RNA) where: Base-Base interactions energy: -206.906 where: short stacking energy: -84.067 Base-Backbone interact. energy: -1.671 local terms energy: -93.790019 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -21.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -160.478270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.478270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.478270 (E_RNA) where: Base-Base interactions energy: -77.732 where: short stacking energy: -38.712 Base-Backbone interact. energy: -0.215 local terms energy: -82.531580 where: bonds (distance) C4'-P energy: -22.991 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -6.174 tors. eta vs tors. theta energy: -6.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -103.047837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.047837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.047837 (E_RNA) where: Base-Base interactions energy: -35.033 where: short stacking energy: -32.344 Base-Backbone interact. energy: -0.148 local terms energy: -67.866408 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -14.607 flat angles P-C4'-P energy: -9.888 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: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -112.408115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.408115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.408115 (E_RNA) where: Base-Base interactions energy: -44.811 where: short stacking energy: -39.705 Base-Backbone interact. energy: 0.306 local terms energy: -67.902249 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -2.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -124.241142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.241142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.241142 (E_RNA) where: Base-Base interactions energy: -42.706 where: short stacking energy: -42.706 Base-Backbone interact. energy: -0.234 local terms energy: -81.301104 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -9.941 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: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -392.581826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.581826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.581826 (E_RNA) where: Base-Base interactions energy: -260.198 where: short stacking energy: -115.596 Base-Backbone interact. energy: -1.275 local terms energy: -131.108461 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -386.079562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.079562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.079562 (E_RNA) where: Base-Base interactions energy: -261.976 where: short stacking energy: -115.486 Base-Backbone interact. energy: 2.090 local terms energy: -126.194141 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -371.746482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.746482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.746482 (E_RNA) where: Base-Base interactions energy: -248.141 where: short stacking energy: -105.723 Base-Backbone interact. energy: -0.610 local terms energy: -122.995122 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -372.534417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.534417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.534417 (E_RNA) where: Base-Base interactions energy: -252.624 where: short stacking energy: -109.358 Base-Backbone interact. energy: -1.527 local terms energy: -118.383397 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -34.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -285.159247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.159247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.159247 (E_RNA) where: Base-Base interactions energy: -187.633 where: short stacking energy: -88.710 Base-Backbone interact. energy: -0.346 local terms energy: -97.180416 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -11.531 tors. eta vs tors. theta energy: -27.967 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: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -304.504163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.504163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.504163 (E_RNA) where: Base-Base interactions energy: -213.970 where: short stacking energy: -77.541 Base-Backbone interact. energy: 1.725 local terms energy: -92.258343 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -20.275 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -178.962779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.962779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.962779 (E_RNA) where: Base-Base interactions energy: -94.514 where: short stacking energy: -61.072 Base-Backbone interact. energy: -0.712 local terms energy: -83.737035 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -12.461 tors. eta vs tors. theta energy: -11.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -123.991070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.991070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.991070 (E_RNA) where: Base-Base interactions energy: -58.872 where: short stacking energy: -33.873 Base-Backbone interact. energy: -0.473 local terms energy: -64.645680 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -12.048 tors. eta vs tors. theta energy: 1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -120.318693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.318693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.318693 (E_RNA) where: Base-Base interactions energy: -39.721 where: short stacking energy: -36.395 Base-Backbone interact. energy: -0.088 local terms energy: -80.509677 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -22.559 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -99.916528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.916528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.916528 (E_RNA) where: Base-Base interactions energy: -30.675 where: short stacking energy: -29.112 Base-Backbone interact. energy: 0.138 local terms energy: -69.379082 where: bonds (distance) C4'-P energy: -18.073 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: -0.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -391.626144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.626144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.626144 (E_RNA) where: Base-Base interactions energy: -269.718 where: short stacking energy: -116.767 Base-Backbone interact. energy: -0.044 local terms energy: -121.864148 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -31.900 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -369.663862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.663862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.663862 (E_RNA) where: Base-Base interactions energy: -252.897 where: short stacking energy: -115.673 Base-Backbone interact. energy: 0.309 local terms energy: -117.075856 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -15.913 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: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -378.726813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.726813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.726813 (E_RNA) where: Base-Base interactions energy: -254.562 where: short stacking energy: -114.029 Base-Backbone interact. energy: -0.987 local terms energy: -123.178487 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -19.418 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: 4, replica: 2 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -368.982380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.982380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.982380 (E_RNA) where: Base-Base interactions energy: -246.806 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.249 local terms energy: -121.927233 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -23.760 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -37.126 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: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -284.348227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.348227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.348227 (E_RNA) where: Base-Base interactions energy: -187.287 where: short stacking energy: -85.116 Base-Backbone interact. energy: -0.074 local terms energy: -96.986809 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -8.394 tors. eta vs tors. theta energy: -23.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -290.226153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.226153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.226153 (E_RNA) where: Base-Base interactions energy: -195.317 where: short stacking energy: -88.971 Base-Backbone interact. energy: -0.540 local terms energy: -94.369014 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -11.354 tors. eta vs tors. theta energy: -21.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -183.861142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.861142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.861142 (E_RNA) where: Base-Base interactions energy: -95.109 where: short stacking energy: -51.950 Base-Backbone interact. energy: -0.179 local terms energy: -88.573642 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -10.958 tors. eta vs tors. theta energy: -14.762 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: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -112.734316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.734316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.734316 (E_RNA) where: Base-Base interactions energy: -47.240 where: short stacking energy: -41.303 Base-Backbone interact. energy: -0.226 local terms energy: -65.268103 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -5.199 tors. eta vs tors. theta energy: 1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -129.839207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.839207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.839207 (E_RNA) where: Base-Base interactions energy: -66.259 where: short stacking energy: -30.575 Base-Backbone interact. energy: 0.088 local terms energy: -63.668887 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -13.734 tors. eta vs tors. theta energy: 3.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -117.878580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.878580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.878580 (E_RNA) where: Base-Base interactions energy: -42.413 where: short stacking energy: -35.668 Base-Backbone interact. energy: -0.415 local terms energy: -75.051178 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -12.242 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: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -391.345221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.345221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.345221 (E_RNA) where: Base-Base interactions energy: -270.881 where: short stacking energy: -115.942 Base-Backbone interact. energy: -0.001 local terms energy: -120.462930 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -19.285 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: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -381.372934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.372934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.372934 (E_RNA) where: Base-Base interactions energy: -253.902 where: short stacking energy: -117.275 Base-Backbone interact. energy: -0.153 local terms energy: -127.318683 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -34.748 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -367.623794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.623794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.623794 (E_RNA) where: Base-Base interactions energy: -261.046 where: short stacking energy: -115.778 Base-Backbone interact. energy: -0.042 local terms energy: -106.535918 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -10.713 tors. eta vs tors. theta energy: -32.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -367.549377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.549377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.549377 (E_RNA) where: Base-Base interactions energy: -253.790 where: short stacking energy: -117.867 Base-Backbone interact. energy: -0.131 local terms energy: -113.628548 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -19.004 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -38.156 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: 5 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -307.444081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.444081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.444081 (E_RNA) where: Base-Base interactions energy: -205.084 where: short stacking energy: -88.371 Base-Backbone interact. energy: 0.704 local terms energy: -103.064708 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -23.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -291.552216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.552216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.552216 (E_RNA) where: Base-Base interactions energy: -190.890 where: short stacking energy: -97.351 Base-Backbone interact. energy: -0.021 local terms energy: -100.641110 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -29.080 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: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -169.538995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.538995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.538995 (E_RNA) where: Base-Base interactions energy: -91.894 where: short stacking energy: -51.440 Base-Backbone interact. energy: -0.327 local terms energy: -77.318739 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -10.147 tors. eta vs tors. theta energy: -10.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -178.269619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.269619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.269619 (E_RNA) where: Base-Base interactions energy: -101.963 where: short stacking energy: -49.958 Base-Backbone interact. energy: 1.168 local terms energy: -77.475313 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -11.193 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: -11.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -106.143326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.143326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.143326 (E_RNA) where: Base-Base interactions energy: -36.394 where: short stacking energy: -30.030 Base-Backbone interact. energy: -0.413 local terms energy: -69.335948 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -18.386 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: 2.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -107.453483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.453483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.453483 (E_RNA) where: Base-Base interactions energy: -36.768 where: short stacking energy: -34.958 Base-Backbone interact. energy: -0.337 local terms energy: -70.348163 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -11.678 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: 0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -385.066735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.066735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.066735 (E_RNA) where: Base-Base interactions energy: -261.675 where: short stacking energy: -119.755 Base-Backbone interact. energy: -0.668 local terms energy: -122.723068 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -16.794 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: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -384.320892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.320892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.320892 (E_RNA) where: Base-Base interactions energy: -261.253 where: short stacking energy: -120.949 Base-Backbone interact. energy: -0.415 local terms energy: -122.652961 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -33.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -379.689107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.689107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.689107 (E_RNA) where: Base-Base interactions energy: -263.225 where: short stacking energy: -114.428 Base-Backbone interact. energy: -0.782 local terms energy: -115.681317 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -373.078314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.078314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.078314 (E_RNA) where: Base-Base interactions energy: -252.686 where: short stacking energy: -113.796 Base-Backbone interact. energy: -0.307 local terms energy: -120.084853 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -16.875 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: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -298.651791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.651791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.651791 (E_RNA) where: Base-Base interactions energy: -200.615 where: short stacking energy: -88.071 Base-Backbone interact. energy: -0.049 local terms energy: -97.987327 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -17.575 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -27.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -304.859429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.859429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.859429 (E_RNA) where: Base-Base interactions energy: -191.501 where: short stacking energy: -80.274 Base-Backbone interact. energy: 0.177 local terms energy: -113.535472 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -177.919744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.919744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.919744 (E_RNA) where: Base-Base interactions energy: -91.176 where: short stacking energy: -55.498 Base-Backbone interact. energy: 0.261 local terms energy: -87.004667 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -22.615 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -9.435 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: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -181.040973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.040973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.040973 (E_RNA) where: Base-Base interactions energy: -103.670 where: short stacking energy: -56.527 Base-Backbone interact. energy: 2.132 local terms energy: -79.502867 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: -9.884 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: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -107.500931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.500931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.500931 (E_RNA) where: Base-Base interactions energy: -37.853 where: short stacking energy: -34.838 Base-Backbone interact. energy: -0.314 local terms energy: -69.333345 where: bonds (distance) C4'-P energy: -10.997 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -8.833 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: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -105.634792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.634792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.634792 (E_RNA) where: Base-Base interactions energy: -43.781 where: short stacking energy: -25.950 Base-Backbone interact. energy: 1.984 local terms energy: -63.837089 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -17.751 flat angles P-C4'-P energy: -6.674 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: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -387.744202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.744202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.744202 (E_RNA) where: Base-Base interactions energy: -264.372 where: short stacking energy: -114.193 Base-Backbone interact. energy: -0.004 local terms energy: -123.368659 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -388.785602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.785602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.785602 (E_RNA) where: Base-Base interactions energy: -262.143 where: short stacking energy: -121.189 Base-Backbone interact. energy: 0.423 local terms energy: -127.065456 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -37.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -377.558570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.558570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.558570 (E_RNA) where: Base-Base interactions energy: -262.507 where: short stacking energy: -121.589 Base-Backbone interact. energy: -0.411 local terms energy: -114.640296 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -22.016 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -373.799708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.799708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.799708 (E_RNA) where: Base-Base interactions energy: -256.782 where: short stacking energy: -112.043 Base-Backbone interact. energy: -0.010 local terms energy: -117.007802 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -308.978428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.978428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.978428 (E_RNA) where: Base-Base interactions energy: -200.845 where: short stacking energy: -86.860 Base-Backbone interact. energy: -0.731 local terms energy: -107.401669 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -299.532903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.532903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.532903 (E_RNA) where: Base-Base interactions energy: -195.774 where: short stacking energy: -86.667 Base-Backbone interact. energy: -0.054 local terms energy: -103.704716 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -11.638 tors. eta vs tors. theta energy: -26.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -200.071267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.071267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.071267 (E_RNA) where: Base-Base interactions energy: -108.318 where: short stacking energy: -63.230 Base-Backbone interact. energy: -0.136 local terms energy: -91.617232 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -10.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -156.729525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.729525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.729525 (E_RNA) where: Base-Base interactions energy: -91.422 where: short stacking energy: -52.357 Base-Backbone interact. energy: -0.151 local terms energy: -65.156449 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -6.521 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -7.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -114.782042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.782042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.782042 (E_RNA) where: Base-Base interactions energy: -34.524 where: short stacking energy: -30.730 Base-Backbone interact. energy: -0.166 local terms energy: -80.092010 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -7.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -111.185020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.185020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.185020 (E_RNA) where: Base-Base interactions energy: -41.655 where: short stacking energy: -33.111 Base-Backbone interact. energy: 1.706 local terms energy: -71.236366 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -14.316 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: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -398.654587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.654587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.654587 (E_RNA) where: Base-Base interactions energy: -279.355 where: short stacking energy: -126.708 Base-Backbone interact. energy: -0.001 local terms energy: -119.298476 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -35.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -387.713320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.713320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.713320 (E_RNA) where: Base-Base interactions energy: -268.390 where: short stacking energy: -118.668 Base-Backbone interact. energy: -0.455 local terms energy: -118.867787 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -19.348 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -382.647409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.647409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.647409 (E_RNA) where: Base-Base interactions energy: -261.153 where: short stacking energy: -117.292 Base-Backbone interact. energy: -0.058 local terms energy: -121.436694 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -20.610 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -371.794857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.794857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.794857 (E_RNA) where: Base-Base interactions energy: -245.889 where: short stacking energy: -107.529 Base-Backbone interact. energy: -0.045 local terms energy: -125.861019 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -315.036781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.036781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.036781 (E_RNA) where: Base-Base interactions energy: -207.559 where: short stacking energy: -91.324 Base-Backbone interact. energy: -0.103 local terms energy: -107.374840 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -23.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -290.694868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.694868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.694868 (E_RNA) where: Base-Base interactions energy: -181.975 where: short stacking energy: -87.053 Base-Backbone interact. energy: -0.046 local terms energy: -108.674378 where: bonds (distance) C4'-P energy: -15.914 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -31.162 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: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -210.630251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.630251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.630251 (E_RNA) where: Base-Base interactions energy: -124.774 where: short stacking energy: -53.219 Base-Backbone interact. energy: -0.271 local terms energy: -85.585975 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -15.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -119.547156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.547156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.547156 (E_RNA) where: Base-Base interactions energy: -39.867 where: short stacking energy: -35.543 Base-Backbone interact. energy: -0.738 local terms energy: -78.943092 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -1.823 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: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -116.010652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.010652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.010652 (E_RNA) where: Base-Base interactions energy: -45.971 where: short stacking energy: -45.971 Base-Backbone interact. energy: -0.356 local terms energy: -69.683740 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -9.392 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: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -114.283984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.283984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.283984 (E_RNA) where: Base-Base interactions energy: -43.206 where: short stacking energy: -42.690 Base-Backbone interact. energy: -0.600 local terms energy: -70.477820 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -15.049 flat angles P-C4'-P energy: -6.948 tors. eta vs tors. theta energy: -3.558 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: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -390.212601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.212601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.212601 (E_RNA) where: Base-Base interactions energy: -264.376 where: short stacking energy: -118.529 Base-Backbone interact. energy: -0.144 local terms energy: -125.692726 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -379.842264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.842264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.842264 (E_RNA) where: Base-Base interactions energy: -254.258 where: short stacking energy: -111.340 Base-Backbone interact. energy: -0.286 local terms energy: -125.298970 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -378.583044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.583044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.583044 (E_RNA) where: Base-Base interactions energy: -259.587 where: short stacking energy: -121.370 Base-Backbone interact. energy: -0.184 local terms energy: -118.812040 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -16.207 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: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -370.068421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.068421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.068421 (E_RNA) where: Base-Base interactions energy: -247.079 where: short stacking energy: -120.397 Base-Backbone interact. energy: -0.077 local terms energy: -122.913354 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -313.626038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.626038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.626038 (E_RNA) where: Base-Base interactions energy: -212.134 where: short stacking energy: -88.136 Base-Backbone interact. energy: -0.114 local terms energy: -101.378191 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -21.126 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -23.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -232.807654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.807654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.807654 (E_RNA) where: Base-Base interactions energy: -135.549 where: short stacking energy: -72.123 Base-Backbone interact. energy: -0.314 local terms energy: -96.944978 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -286.516243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.516243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.516243 (E_RNA) where: Base-Base interactions energy: -186.485 where: short stacking energy: -84.849 Base-Backbone interact. energy: -0.134 local terms energy: -99.897440 where: bonds (distance) C4'-P energy: -15.813 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -25.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -128.991762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.991762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.991762 (E_RNA) where: Base-Base interactions energy: -42.291 where: short stacking energy: -41.659 Base-Backbone interact. energy: 2.452 local terms energy: -89.152604 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -4.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -123.224795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.224795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.224795 (E_RNA) where: Base-Base interactions energy: -45.428 where: short stacking energy: -39.651 Base-Backbone interact. energy: -0.463 local terms energy: -77.333630 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -12.767 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -107.737803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.737803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.737803 (E_RNA) where: Base-Base interactions energy: -32.811 where: short stacking energy: -32.367 Base-Backbone interact. energy: -0.501 local terms energy: -74.425989 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -5.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -391.442980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.442980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.442980 (E_RNA) where: Base-Base interactions energy: -260.221 where: short stacking energy: -120.084 Base-Backbone interact. energy: -0.075 local terms energy: -131.146991 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -38.751 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: 200 Temperature: 0.950000 Total energy: -384.815128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.815128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.815128 (E_RNA) where: Base-Base interactions energy: -256.218 where: short stacking energy: -115.749 Base-Backbone interact. energy: -0.001 local terms energy: -128.596377 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -35.528 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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -376.067292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.067292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.067292 (E_RNA) where: Base-Base interactions energy: -257.598 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.010 local terms energy: -118.459091 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -33.878 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: 2 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -372.480420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.480420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.480420 (E_RNA) where: Base-Base interactions energy: -249.763 where: short stacking energy: -115.220 Base-Backbone interact. energy: -0.307 local terms energy: -122.411020 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -34.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -326.234515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.234515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.234515 (E_RNA) where: Base-Base interactions energy: -215.278 where: short stacking energy: -98.197 Base-Backbone interact. energy: -0.017 local terms energy: -110.939452 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -9.960 tors. eta vs tors. theta energy: -30.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -230.187860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.187860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.187860 (E_RNA) where: Base-Base interactions energy: -149.807 where: short stacking energy: -60.190 Base-Backbone interact. energy: -0.325 local terms energy: -80.056739 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -7.577 tors. eta vs tors. theta energy: -16.354 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: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -258.084237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.084237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.084237 (E_RNA) where: Base-Base interactions energy: -176.208 where: short stacking energy: -79.308 Base-Backbone interact. energy: -0.128 local terms energy: -81.747916 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -17.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -126.295596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.295596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.295596 (E_RNA) where: Base-Base interactions energy: -55.929 where: short stacking energy: -38.151 Base-Backbone interact. energy: -0.052 local terms energy: -70.314059 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -21.396 flat angles C4'-P-C4' energy: -14.770 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -113.905407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.905407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.905407 (E_RNA) where: Base-Base interactions energy: -48.332 where: short stacking energy: -33.824 Base-Backbone interact. energy: -1.090 local terms energy: -64.483224 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -2.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -102.026967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.026967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.026967 (E_RNA) where: Base-Base interactions energy: -41.367 where: short stacking energy: -22.148 Base-Backbone interact. energy: -0.096 local terms energy: -60.563920 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -7.860 flat angles P-C4'-P energy: -14.883 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: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -387.348386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.348386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.348386 (E_RNA) where: Base-Base interactions energy: -265.974 where: short stacking energy: -114.297 Base-Backbone interact. energy: -0.095 local terms energy: -121.278671 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -37.411 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: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -374.295647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.295647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.295647 (E_RNA) where: Base-Base interactions energy: -255.724 where: short stacking energy: -107.207 Base-Backbone interact. energy: -0.016 local terms energy: -118.555621 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -33.124 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: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -381.556704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.556704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.556704 (E_RNA) where: Base-Base interactions energy: -258.607 where: short stacking energy: -112.536 Base-Backbone interact. energy: -0.017 local terms energy: -122.933290 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -34.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -375.809506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.809506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.809506 (E_RNA) where: Base-Base interactions energy: -259.111 where: short stacking energy: -112.139 Base-Backbone interact. energy: -0.330 local terms energy: -116.368276 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -317.771076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.771076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.771076 (E_RNA) where: Base-Base interactions energy: -208.153 where: short stacking energy: -102.600 Base-Backbone interact. energy: -0.007 local terms energy: -109.610648 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -260.607460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.607460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.607460 (E_RNA) where: Base-Base interactions energy: -168.702 where: short stacking energy: -83.734 Base-Backbone interact. energy: -0.135 local terms energy: -91.770716 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -9.375 tors. eta vs tors. theta energy: -23.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -245.717968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.717968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.717968 (E_RNA) where: Base-Base interactions energy: -153.746 where: short stacking energy: -71.701 Base-Backbone interact. energy: -0.041 local terms energy: -91.931325 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -18.874 flat angles P-C4'-P energy: -12.592 tors. eta vs tors. theta energy: -19.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -136.920413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.920413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.920413 (E_RNA) where: Base-Base interactions energy: -57.897 where: short stacking energy: -45.485 Base-Backbone interact. energy: -0.953 local terms energy: -78.070405 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -17.940 flat angles C4'-P-C4' energy: -15.862 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -12.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -106.425773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.425773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.425773 (E_RNA) where: Base-Base interactions energy: -32.815 where: short stacking energy: -25.001 Base-Backbone interact. energy: -0.510 local terms energy: -73.101150 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -19.656 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: 0.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -118.887430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.887430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.887430 (E_RNA) where: Base-Base interactions energy: -39.314 where: short stacking energy: -20.424 Base-Backbone interact. energy: -0.505 local terms energy: -79.069016 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -401.885779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.885779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.885779 (E_RNA) where: Base-Base interactions energy: -272.533 where: short stacking energy: -123.221 Base-Backbone interact. energy: -0.097 local terms energy: -129.255438 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -37.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -380.983625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.983625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.983625 (E_RNA) where: Base-Base interactions energy: -258.123 where: short stacking energy: -104.235 Base-Backbone interact. energy: -1.842 local terms energy: -121.018683 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -31.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -380.879957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.879957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.879957 (E_RNA) where: Base-Base interactions energy: -256.297 where: short stacking energy: -105.940 Base-Backbone interact. energy: -0.831 local terms energy: -123.751146 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -31.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -370.382424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.382424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.382424 (E_RNA) where: Base-Base interactions energy: -253.169 where: short stacking energy: -112.536 Base-Backbone interact. energy: -2.494 local terms energy: -114.718872 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -20.173 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -12.234 tors. eta vs tors. theta energy: -35.880 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: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -321.164653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.164653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.164653 (E_RNA) where: Base-Base interactions energy: -218.365 where: short stacking energy: -92.455 Base-Backbone interact. energy: -0.774 local terms energy: -102.025429 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -10.352 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -256.352274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.352274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.352274 (E_RNA) where: Base-Base interactions energy: -155.938 where: short stacking energy: -72.305 Base-Backbone interact. energy: -0.041 local terms energy: -100.373287 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -267.675002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.675002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.675002 (E_RNA) where: Base-Base interactions energy: -184.004 where: short stacking energy: -74.134 Base-Backbone interact. energy: -0.237 local terms energy: -83.433757 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -18.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -131.625939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.625939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.625939 (E_RNA) where: Base-Base interactions energy: -57.581 where: short stacking energy: -32.618 Base-Backbone interact. energy: -0.318 local terms energy: -73.726537 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -11.102 tors. eta vs tors. theta energy: 1.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -119.665996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.665996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.665996 (E_RNA) where: Base-Base interactions energy: -51.816 where: short stacking energy: -28.518 Base-Backbone interact. energy: -0.255 local terms energy: -67.594331 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -20.497 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: 0.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -110.513201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.513201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.513201 (E_RNA) where: Base-Base interactions energy: -42.944 where: short stacking energy: -40.374 Base-Backbone interact. energy: -0.010 local terms energy: -67.559341 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -17.965 flat angles C4'-P-C4' energy: -11.704 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -3.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -393.544191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.544191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.544191 (E_RNA) where: Base-Base interactions energy: -260.828 where: short stacking energy: -119.926 Base-Backbone interact. energy: -0.408 local terms energy: -132.308332 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -40.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -395.856217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.856217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.856217 (E_RNA) where: Base-Base interactions energy: -270.058 where: short stacking energy: -121.478 Base-Backbone interact. energy: -0.283 local terms energy: -125.515245 where: bonds (distance) C4'-P energy: -26.052 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -380.177260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.177260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.177260 (E_RNA) where: Base-Base interactions energy: -262.318 where: short stacking energy: -119.199 Base-Backbone interact. energy: -0.003 local terms energy: -117.857083 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -339.406163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.406163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.406163 (E_RNA) where: Base-Base interactions energy: -228.244 where: short stacking energy: -97.730 Base-Backbone interact. energy: -0.469 local terms energy: -110.692938 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -370.899852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.899852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.899852 (E_RNA) where: Base-Base interactions energy: -251.291 where: short stacking energy: -117.639 Base-Backbone interact. energy: -0.004 local terms energy: -119.605486 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -16.914 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: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -276.176112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.176112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.176112 (E_RNA) where: Base-Base interactions energy: -177.891 where: short stacking energy: -80.061 Base-Backbone interact. energy: -1.158 local terms energy: -97.127308 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -12.974 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: 7, replica: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -276.845462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.845462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.845462 (E_RNA) where: Base-Base interactions energy: -165.245 where: short stacking energy: -78.436 Base-Backbone interact. energy: -0.369 local terms energy: -111.231876 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -25.091 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: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -137.618417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.618417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.618417 (E_RNA) where: Base-Base interactions energy: -66.213 where: short stacking energy: -38.743 Base-Backbone interact. energy: -0.326 local terms energy: -71.079631 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -8.668 tors. eta vs tors. theta energy: -3.619 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: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -116.231228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.231228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.231228 (E_RNA) where: Base-Base interactions energy: -49.042 where: short stacking energy: -48.641 Base-Backbone interact. energy: 1.305 local terms energy: -68.495145 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -14.387 flat angles P-C4'-P energy: -8.233 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -100.145243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.145243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.145243 (E_RNA) where: Base-Base interactions energy: -37.732 where: short stacking energy: -35.576 Base-Backbone interact. energy: -0.057 local terms energy: -62.356530 where: bonds (distance) C4'-P energy: -10.271 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: 2.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -392.628540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.628540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.628540 (E_RNA) where: Base-Base interactions energy: -270.789 where: short stacking energy: -123.388 Base-Backbone interact. energy: 0.120 local terms energy: -121.960237 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -391.436414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.436414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.436414 (E_RNA) where: Base-Base interactions energy: -264.513 where: short stacking energy: -114.184 Base-Backbone interact. energy: -0.481 local terms energy: -126.442732 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -38.256 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: 204 Temperature: 1.000000 Total energy: -332.699380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.699380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.699380 (E_RNA) where: Base-Base interactions energy: -226.475 where: short stacking energy: -95.875 Base-Backbone interact. energy: -0.060 local terms energy: -106.164831 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -27.786 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -369.739572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.739572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.739572 (E_RNA) where: Base-Base interactions energy: -254.441 where: short stacking energy: -116.318 Base-Backbone interact. energy: 1.875 local terms energy: -117.173590 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -37.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -351.010828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.010828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.010828 (E_RNA) where: Base-Base interactions energy: -243.410 where: short stacking energy: -102.823 Base-Backbone interact. energy: 0.239 local terms energy: -107.840508 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -13.018 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: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -272.787112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.787112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.787112 (E_RNA) where: Base-Base interactions energy: -182.052 where: short stacking energy: -86.427 Base-Backbone interact. energy: -0.011 local terms energy: -90.724324 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -13.934 flat angles C4'-P-C4' energy: -16.385 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -256.361729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.361729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.361729 (E_RNA) where: Base-Base interactions energy: -154.973 where: short stacking energy: -76.467 Base-Backbone interact. energy: -0.229 local terms energy: -101.159633 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -20.914 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: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -131.243276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.243276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.243276 (E_RNA) where: Base-Base interactions energy: -56.979 where: short stacking energy: -40.967 Base-Backbone interact. energy: 0.902 local terms energy: -75.166810 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -118.627674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.627674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.627674 (E_RNA) where: Base-Base interactions energy: -47.914 where: short stacking energy: -40.606 Base-Backbone interact. energy: 0.483 local terms energy: -71.195941 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -13.355 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -19.778 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -116.586776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.586776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.586776 (E_RNA) where: Base-Base interactions energy: -48.180 where: short stacking energy: -42.888 Base-Backbone interact. energy: -0.063 local terms energy: -68.343954 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -6.906 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -7.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -397.386725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.386725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.386725 (E_RNA) where: Base-Base interactions energy: -281.785 where: short stacking energy: -117.002 Base-Backbone interact. energy: 2.698 local terms energy: -118.299802 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -33.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -383.776112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.776112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.776112 (E_RNA) where: Base-Base interactions energy: -264.463 where: short stacking energy: -118.084 Base-Backbone interact. energy: 0.188 local terms energy: -119.501773 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -33.075 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: 5 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -318.000488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.000488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.000488 (E_RNA) where: Base-Base interactions energy: -207.860 where: short stacking energy: -88.397 Base-Backbone interact. energy: -0.004 local terms energy: -110.136051 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -25.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -369.594268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.594268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.594268 (E_RNA) where: Base-Base interactions energy: -253.572 where: short stacking energy: -109.048 Base-Backbone interact. energy: -0.340 local terms energy: -115.681816 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -361.302628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.302628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.302628 (E_RNA) where: Base-Base interactions energy: -239.428 where: short stacking energy: -107.547 Base-Backbone interact. energy: -0.825 local terms energy: -121.050228 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -17.567 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: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -270.068076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.068076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.068076 (E_RNA) where: Base-Base interactions energy: -174.515 where: short stacking energy: -79.373 Base-Backbone interact. energy: -0.154 local terms energy: -95.398893 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -246.704310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.704310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.704310 (E_RNA) where: Base-Base interactions energy: -156.996 where: short stacking energy: -71.281 Base-Backbone interact. energy: -0.562 local terms energy: -89.145925 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -16.231 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -17.590 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: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -109.316084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.316084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.316084 (E_RNA) where: Base-Base interactions energy: -50.708 where: short stacking energy: -40.336 Base-Backbone interact. energy: 1.402 local terms energy: -60.009739 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -15.812 flat angles P-C4'-P energy: -6.299 tors. eta vs tors. theta energy: -1.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -123.444262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.444262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.444262 (E_RNA) where: Base-Base interactions energy: -56.282 where: short stacking energy: -32.184 Base-Backbone interact. energy: -0.193 local terms energy: -66.968981 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -17.905 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -109.871502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.871502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.871502 (E_RNA) where: Base-Base interactions energy: -29.681 where: short stacking energy: -25.568 Base-Backbone interact. energy: -0.485 local terms energy: -79.704868 where: bonds (distance) C4'-P energy: -24.610 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -0.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -392.441890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.441890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.441890 (E_RNA) where: Base-Base interactions energy: -269.356 where: short stacking energy: -121.994 Base-Backbone interact. energy: -0.634 local terms energy: -122.452441 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -37.193 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: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -376.065417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.065417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.065417 (E_RNA) where: Base-Base interactions energy: -259.487 where: short stacking energy: -109.845 Base-Backbone interact. energy: -0.053 local terms energy: -116.525224 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -379.402586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.402586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.402586 (E_RNA) where: Base-Base interactions energy: -258.505 where: short stacking energy: -107.589 Base-Backbone interact. energy: -0.745 local terms energy: -120.153063 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -35.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -329.166744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.166744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.166744 (E_RNA) where: Base-Base interactions energy: -221.100 where: short stacking energy: -90.367 Base-Backbone interact. energy: -0.065 local terms energy: -108.002348 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -16.050 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: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -354.324506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.324506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.324506 (E_RNA) where: Base-Base interactions energy: -240.548 where: short stacking energy: -101.874 Base-Backbone interact. energy: -0.626 local terms energy: -113.150681 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -24.693 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -34.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -269.402075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.402075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.402075 (E_RNA) where: Base-Base interactions energy: -165.310 where: short stacking energy: -78.081 Base-Backbone interact. energy: -0.554 local terms energy: -103.538097 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -251.837046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.837046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.837046 (E_RNA) where: Base-Base interactions energy: -151.061 where: short stacking energy: -82.218 Base-Backbone interact. energy: -0.018 local terms energy: -100.757870 where: bonds (distance) C4'-P energy: -20.093 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -16.433 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -20.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -124.349181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.349181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.349181 (E_RNA) where: Base-Base interactions energy: -39.089 where: short stacking energy: -31.656 Base-Backbone interact. energy: -0.632 local terms energy: -84.627859 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -4.801 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: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -117.260195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.260195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.260195 (E_RNA) where: Base-Base interactions energy: -56.971 where: short stacking energy: -31.323 Base-Backbone interact. energy: -0.627 local terms energy: -59.662283 where: bonds (distance) C4'-P energy: -14.887 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: 4.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -101.721301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.721301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.721301 (E_RNA) where: Base-Base interactions energy: -34.259 where: short stacking energy: -27.312 Base-Backbone interact. energy: -0.467 local terms energy: -66.995743 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -11.945 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: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -399.108045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.108045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.108045 (E_RNA) where: Base-Base interactions energy: -271.424 where: short stacking energy: -118.724 Base-Backbone interact. energy: -1.151 local terms energy: -126.533829 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -16.157 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -400.061739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.061739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.061739 (E_RNA) where: Base-Base interactions energy: -273.972 where: short stacking energy: -124.281 Base-Backbone interact. energy: -1.296 local terms energy: -124.793960 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -17.480 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: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -383.325591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.325591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.325591 (E_RNA) where: Base-Base interactions energy: -263.168 where: short stacking energy: -123.979 Base-Backbone interact. energy: -0.254 local terms energy: -119.903930 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -18.625 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: 4, replica: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -362.632100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.632100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.632100 (E_RNA) where: Base-Base interactions energy: -251.823 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.898 local terms energy: -109.910404 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -17.962 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -33.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -308.274615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.274615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.274615 (E_RNA) where: Base-Base interactions energy: -210.847 where: short stacking energy: -103.564 Base-Backbone interact. energy: -0.086 local terms energy: -97.341892 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -28.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -275.159774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.159774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.159774 (E_RNA) where: Base-Base interactions energy: -175.881 where: short stacking energy: -84.683 Base-Backbone interact. energy: 1.121 local terms energy: -100.399359 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -26.829 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -263.759840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.759840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.759840 (E_RNA) where: Base-Base interactions energy: -165.060 where: short stacking energy: -79.074 Base-Backbone interact. energy: -0.235 local terms energy: -98.465704 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -16.147 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -123.394881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.394881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.394881 (E_RNA) where: Base-Base interactions energy: -58.950 where: short stacking energy: -36.970 Base-Backbone interact. energy: -0.393 local terms energy: -64.051725 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -17.391 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: 0.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -107.426221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.426221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.426221 (E_RNA) where: Base-Base interactions energy: -37.583 where: short stacking energy: -29.815 Base-Backbone interact. energy: -0.083 local terms energy: -69.760514 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: 2.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -103.488276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.488276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.488276 (E_RNA) where: Base-Base interactions energy: -42.816 where: short stacking energy: -20.654 Base-Backbone interact. energy: -1.525 local terms energy: -59.147366 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -15.125 flat angles P-C4'-P energy: -6.433 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: 1, replica: 7 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -409.070895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.070895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.070895 (E_RNA) where: Base-Base interactions energy: -280.391 where: short stacking energy: -118.006 Base-Backbone interact. energy: -0.043 local terms energy: -128.637171 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -384.705439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.705439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.705439 (E_RNA) where: Base-Base interactions energy: -265.070 where: short stacking energy: -112.772 Base-Backbone interact. energy: -0.976 local terms energy: -118.659291 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -377.436855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.436855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.436855 (E_RNA) where: Base-Base interactions energy: -261.889 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.315 local terms energy: -115.232893 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -31.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -348.838164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.838164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.838164 (E_RNA) where: Base-Base interactions energy: -243.351 where: short stacking energy: -102.600 Base-Backbone interact. energy: -0.244 local terms energy: -105.242842 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -20.471 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -296.969205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.969205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.969205 (E_RNA) where: Base-Base interactions energy: -187.908 where: short stacking energy: -91.698 Base-Backbone interact. energy: -0.004 local terms energy: -109.056271 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -26.610 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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -309.021166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.021166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.021166 (E_RNA) where: Base-Base interactions energy: -207.783 where: short stacking energy: -83.002 Base-Backbone interact. energy: -0.360 local terms energy: -100.877745 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -261.713780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.713780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.713780 (E_RNA) where: Base-Base interactions energy: -169.731 where: short stacking energy: -81.933 Base-Backbone interact. energy: -0.068 local terms energy: -91.915412 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -130.486750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.486750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.486750 (E_RNA) where: Base-Base interactions energy: -57.065 where: short stacking energy: -51.100 Base-Backbone interact. energy: 0.728 local terms energy: -74.149415 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -133.012654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.012654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.012654 (E_RNA) where: Base-Base interactions energy: -50.150 where: short stacking energy: -42.618 Base-Backbone interact. energy: 0.910 local terms energy: -83.773187 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -10.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -110.965727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.965727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.965727 (E_RNA) where: Base-Base interactions energy: -40.013 where: short stacking energy: -40.113 Base-Backbone interact. energy: -1.355 local terms energy: -69.597381 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -6.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -389.074072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.074072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.074072 (E_RNA) where: Base-Base interactions energy: -272.447 where: short stacking energy: -124.125 Base-Backbone interact. energy: -0.336 local terms energy: -116.290709 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -16.039 tors. eta vs tors. theta energy: -33.166 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: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -381.541815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.541815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.541815 (E_RNA) where: Base-Base interactions energy: -258.304 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.281 local terms energy: -122.956859 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -382.440475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.440475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.440475 (E_RNA) where: Base-Base interactions energy: -269.642 where: short stacking energy: -118.995 Base-Backbone interact. energy: -0.003 local terms energy: -112.795253 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -370.913746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.913746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.913746 (E_RNA) where: Base-Base interactions energy: -242.961 where: short stacking energy: -113.929 Base-Backbone interact. energy: -0.022 local terms energy: -127.931024 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -37.772 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: 6 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -288.970208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.970208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.970208 (E_RNA) where: Base-Base interactions energy: -183.402 where: short stacking energy: -95.429 Base-Backbone interact. energy: -0.779 local terms energy: -104.788573 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -288.642835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.642835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.642835 (E_RNA) where: Base-Base interactions energy: -181.761 where: short stacking energy: -77.331 Base-Backbone interact. energy: -0.248 local terms energy: -106.633363 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -248.800083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.800083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.800083 (E_RNA) where: Base-Base interactions energy: -162.054 where: short stacking energy: -77.243 Base-Backbone interact. energy: -0.594 local terms energy: -86.151107 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -22.075 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -18.708 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: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -138.445226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.445226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.445226 (E_RNA) where: Base-Base interactions energy: -62.989 where: short stacking energy: -40.089 Base-Backbone interact. energy: -0.881 local terms energy: -74.575344 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -9.316 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: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -117.203678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.203678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.203678 (E_RNA) where: Base-Base interactions energy: -42.543 where: short stacking energy: -42.543 Base-Backbone interact. energy: -0.029 local terms energy: -74.631092 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: -2.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -112.414918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.414918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.414918 (E_RNA) where: Base-Base interactions energy: -33.665 where: short stacking energy: -33.599 Base-Backbone interact. energy: -0.629 local terms energy: -78.120172 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -394.168914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.168914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.168914 (E_RNA) where: Base-Base interactions energy: -264.359 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.006 local terms energy: -129.803953 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -21.430 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: 3 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -380.542499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.542499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.542499 (E_RNA) where: Base-Base interactions energy: -267.598 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.796 local terms energy: -112.148073 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -12.349 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -367.744718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.744718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.744718 (E_RNA) where: Base-Base interactions energy: -246.823 where: short stacking energy: -112.528 Base-Backbone interact. energy: -0.248 local terms energy: -120.674225 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -30.760 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: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -379.286318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.286318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.286318 (E_RNA) where: Base-Base interactions energy: -259.393 where: short stacking energy: -115.148 Base-Backbone interact. energy: -0.886 local terms energy: -119.007322 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -36.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -333.354393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.354393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.354393 (E_RNA) where: Base-Base interactions energy: -226.246 where: short stacking energy: -93.825 Base-Backbone interact. energy: -0.149 local terms energy: -106.959386 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -17.807 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -26.120 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: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -277.120919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.120919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.120919 (E_RNA) where: Base-Base interactions energy: -178.801 where: short stacking energy: -94.775 Base-Backbone interact. energy: -0.100 local terms energy: -98.220481 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -21.246 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -220.641980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.641980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.641980 (E_RNA) where: Base-Base interactions energy: -130.571 where: short stacking energy: -62.826 Base-Backbone interact. energy: -0.030 local terms energy: -90.041577 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -14.863 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -14.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -140.242951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.242951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.242951 (E_RNA) where: Base-Base interactions energy: -57.849 where: short stacking energy: -45.299 Base-Backbone interact. energy: 0.634 local terms energy: -83.027783 where: bonds (distance) C4'-P energy: -24.333 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -15.811 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: 9, replica: 10 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -105.138022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.138022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.138022 (E_RNA) where: Base-Base interactions energy: -36.715 where: short stacking energy: -29.440 Base-Backbone interact. energy: -0.194 local terms energy: -68.228943 where: bonds (distance) C4'-P energy: -10.720 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: -5.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -106.809089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.809089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.809089 (E_RNA) where: Base-Base interactions energy: -30.805 where: short stacking energy: -26.268 Base-Backbone interact. energy: 2.038 local terms energy: -78.042741 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: 0.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -390.428970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.428970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.428970 (E_RNA) where: Base-Base interactions energy: -265.257 where: short stacking energy: -118.051 Base-Backbone interact. energy: -0.411 local terms energy: -124.761116 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -28.572 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -34.180 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: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -386.925783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.925783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.925783 (E_RNA) where: Base-Base interactions energy: -261.893 where: short stacking energy: -124.262 Base-Backbone interact. energy: -0.018 local terms energy: -125.015034 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -378.101568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.101568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.101568 (E_RNA) where: Base-Base interactions energy: -256.703 where: short stacking energy: -110.647 Base-Backbone interact. energy: -0.296 local terms energy: -121.102501 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -16.224 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: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -369.006546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.006546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.006546 (E_RNA) where: Base-Base interactions energy: -250.024 where: short stacking energy: -113.146 Base-Backbone interact. energy: -0.037 local terms energy: -118.945501 where: bonds (distance) C4'-P energy: -22.974 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -32.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -318.455793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.455793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.455793 (E_RNA) where: Base-Base interactions energy: -213.822 where: short stacking energy: -89.418 Base-Backbone interact. energy: -0.325 local terms energy: -104.308840 where: bonds (distance) C4'-P energy: -16.616 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -27.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -265.529011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.529011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.529011 (E_RNA) where: Base-Base interactions energy: -161.965 where: short stacking energy: -83.851 Base-Backbone interact. energy: -0.302 local terms energy: -103.261638 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -177.423152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.423152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.423152 (E_RNA) where: Base-Base interactions energy: -97.154 where: short stacking energy: -54.746 Base-Backbone interact. energy: -0.786 local terms energy: -79.482813 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -18.536 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -12.363 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: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -121.498601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.498601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.498601 (E_RNA) where: Base-Base interactions energy: -38.345 where: short stacking energy: -35.123 Base-Backbone interact. energy: -0.200 local terms energy: -82.953265 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -9.478 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -104.925640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.925640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.925640 (E_RNA) where: Base-Base interactions energy: -34.252 where: short stacking energy: -27.256 Base-Backbone interact. energy: -1.553 local terms energy: -69.120263 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -18.617 flat angles P-C4'-P energy: -11.014 tors. eta vs tors. theta energy: 3.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -117.672218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.672218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.672218 (E_RNA) where: Base-Base interactions energy: -41.302 where: short stacking energy: -33.757 Base-Backbone interact. energy: -0.576 local terms energy: -75.794339 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -17.709 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -1.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -389.724376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.724376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.724376 (E_RNA) where: Base-Base interactions energy: -267.749 where: short stacking energy: -114.126 Base-Backbone interact. energy: -0.088 local terms energy: -121.887560 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -35.592 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: 9 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -386.203151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.203151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.203151 (E_RNA) where: Base-Base interactions energy: -260.662 where: short stacking energy: -113.962 Base-Backbone interact. energy: 0.680 local terms energy: -126.221066 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -355.915078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.915078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.915078 (E_RNA) where: Base-Base interactions energy: -244.718 where: short stacking energy: -104.744 Base-Backbone interact. energy: -0.406 local terms energy: -110.790764 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -32.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -370.857228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.857228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.857228 (E_RNA) where: Base-Base interactions energy: -253.036 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.163 local terms energy: -117.659107 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -31.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -278.799352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.799352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.799352 (E_RNA) where: Base-Base interactions energy: -175.341 where: short stacking energy: -98.001 Base-Backbone interact. energy: -0.174 local terms energy: -103.284088 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -18.140 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -12.197 tors. eta vs tors. theta energy: -28.899 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: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -323.644365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.644365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.644365 (E_RNA) where: Base-Base interactions energy: -217.709 where: short stacking energy: -96.948 Base-Backbone interact. energy: -0.005 local terms energy: -105.930530 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -163.639163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.639163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.639163 (E_RNA) where: Base-Base interactions energy: -86.712 where: short stacking energy: -54.487 Base-Backbone interact. energy: 0.030 local terms energy: -76.957211 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -140.520278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.520278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.520278 (E_RNA) where: Base-Base interactions energy: -56.099 where: short stacking energy: -56.099 Base-Backbone interact. energy: -0.075 local terms energy: -84.346490 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -4.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -140.486502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.486502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.486502 (E_RNA) where: Base-Base interactions energy: -66.788 where: short stacking energy: -35.347 Base-Backbone interact. energy: 0.369 local terms energy: -74.066977 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -16.533 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -5.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -100.414064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.414064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.414064 (E_RNA) where: Base-Base interactions energy: -37.499 where: short stacking energy: -31.840 Base-Backbone interact. energy: -0.325 local terms energy: -62.589957 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -3.006 tors. eta vs tors. theta energy: 0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -400.082359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.082359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.082359 (E_RNA) where: Base-Base interactions energy: -266.759 where: short stacking energy: -122.706 Base-Backbone interact. energy: -0.155 local terms energy: -133.168220 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -385.744942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.744942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.744942 (E_RNA) where: Base-Base interactions energy: -261.039 where: short stacking energy: -119.890 Base-Backbone interact. energy: -0.237 local terms energy: -124.469139 where: bonds (distance) C4'-P energy: -26.767 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -13.864 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: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -357.792072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.792072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.792072 (E_RNA) where: Base-Base interactions energy: -238.729 where: short stacking energy: -102.321 Base-Backbone interact. energy: -0.733 local terms energy: -118.330861 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -29.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -377.477566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.477566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.477566 (E_RNA) where: Base-Base interactions energy: -254.067 where: short stacking energy: -113.347 Base-Backbone interact. energy: -1.106 local terms energy: -122.304571 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -34.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -295.688297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.688297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.688297 (E_RNA) where: Base-Base interactions energy: -198.430 where: short stacking energy: -90.625 Base-Backbone interact. energy: -0.406 local terms energy: -96.852712 where: bonds (distance) C4'-P energy: -16.231 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -22.550 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: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -284.118102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.118102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.118102 (E_RNA) where: Base-Base interactions energy: -200.192 where: short stacking energy: -78.663 Base-Backbone interact. energy: -0.317 local terms energy: -83.609100 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -5.147 tors. eta vs tors. theta energy: -17.255 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: 213 Temperature: 1.200000 Total energy: -127.778065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.778065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.778065 (E_RNA) where: Base-Base interactions energy: -47.639 where: short stacking energy: -47.639 Base-Backbone interact. energy: 0.013 local terms energy: -80.152120 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -119.147193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.147193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.147193 (E_RNA) where: Base-Base interactions energy: -54.518 where: short stacking energy: -47.063 Base-Backbone interact. energy: -0.211 local terms energy: -64.419014 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -3.302 tors. eta vs tors. theta energy: -8.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -133.087501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.087501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.087501 (E_RNA) where: Base-Base interactions energy: -46.766 where: short stacking energy: -26.883 Base-Backbone interact. energy: 0.788 local terms energy: -87.109924 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -10.825 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: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -119.542027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.542027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.542027 (E_RNA) where: Base-Base interactions energy: -36.476 where: short stacking energy: -27.780 Base-Backbone interact. energy: -0.301 local terms energy: -82.764675 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -27.982 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: 0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -396.759493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.759493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.759493 (E_RNA) where: Base-Base interactions energy: -273.698 where: short stacking energy: -120.671 Base-Backbone interact. energy: -0.280 local terms energy: -122.781789 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -23.953 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -39.473 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: 9 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -382.508016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.508016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.508016 (E_RNA) where: Base-Base interactions energy: -255.016 where: short stacking energy: -114.499 Base-Backbone interact. energy: -0.001 local terms energy: -127.490965 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -373.225093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.225093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.225093 (E_RNA) where: Base-Base interactions energy: -250.534 where: short stacking energy: -111.970 Base-Backbone interact. energy: -0.910 local terms energy: -121.780630 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -35.568 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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -376.691602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.691602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.691602 (E_RNA) where: Base-Base interactions energy: -253.628 where: short stacking energy: -124.883 Base-Backbone interact. energy: -0.079 local terms energy: -122.984926 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -37.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -290.777481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.777481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.777481 (E_RNA) where: Base-Base interactions energy: -193.382 where: short stacking energy: -84.483 Base-Backbone interact. energy: -0.064 local terms energy: -97.331364 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -23.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -269.511805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.511805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.511805 (E_RNA) where: Base-Base interactions energy: -170.092 where: short stacking energy: -90.342 Base-Backbone interact. energy: -0.747 local terms energy: -98.672876 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -18.898 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -23.696 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: 4 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -137.803316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.803316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.803316 (E_RNA) where: Base-Base interactions energy: -57.456 where: short stacking energy: -51.851 Base-Backbone interact. energy: -0.423 local terms energy: -79.924033 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -13.362 flat angles C4'-P-C4' energy: -16.541 flat angles P-C4'-P energy: -12.238 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: 10 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -136.478995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.478995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.478995 (E_RNA) where: Base-Base interactions energy: -71.794 where: short stacking energy: -44.057 Base-Backbone interact. energy: -0.564 local terms energy: -64.120885 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -17.207 flat angles C4'-P-C4' energy: -10.314 flat angles P-C4'-P energy: -9.911 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: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -112.454721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.454721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.454721 (E_RNA) where: Base-Base interactions energy: -40.759 where: short stacking energy: -38.498 Base-Backbone interact. energy: -1.743 local terms energy: -69.952790 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -19.596 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -108.313579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.313579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.313579 (E_RNA) where: Base-Base interactions energy: -43.517 where: short stacking energy: -33.385 Base-Backbone interact. energy: -1.175 local terms energy: -63.621600 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -16.330 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: 1.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -395.221285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.221285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.221285 (E_RNA) where: Base-Base interactions energy: -264.384 where: short stacking energy: -122.522 Base-Backbone interact. energy: -0.411 local terms energy: -130.425942 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -36.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -381.380177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.380177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.380177 (E_RNA) where: Base-Base interactions energy: -266.241 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.005 local terms energy: -115.134254 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -35.204 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: 215 Temperature: 1.000000 Total energy: -379.939259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.939259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.939259 (E_RNA) where: Base-Base interactions energy: -257.401 where: short stacking energy: -115.629 Base-Backbone interact. energy: -0.006 local terms energy: -122.532541 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -33.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -367.825682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.825682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.825682 (E_RNA) where: Base-Base interactions energy: -253.233 where: short stacking energy: -116.256 Base-Backbone interact. energy: -0.190 local terms energy: -114.403189 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -19.063 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -33.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -278.166504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.166504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.166504 (E_RNA) where: Base-Base interactions energy: -181.055 where: short stacking energy: -89.182 Base-Backbone interact. energy: -0.277 local terms energy: -96.833754 where: bonds (distance) C4'-P energy: -13.683 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -23.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -266.943500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.943500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.943500 (E_RNA) where: Base-Base interactions energy: -170.061 where: short stacking energy: -79.551 Base-Backbone interact. energy: -0.460 local terms energy: -96.422651 where: bonds (distance) C4'-P energy: -15.562 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -25.316 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: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -156.255647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.255647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.255647 (E_RNA) where: Base-Base interactions energy: -86.715 where: short stacking energy: -49.073 Base-Backbone interact. energy: -0.683 local terms energy: -68.857008 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -4.535 tors. eta vs tors. theta energy: -8.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -128.099047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.099047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.099047 (E_RNA) where: Base-Base interactions energy: -50.066 where: short stacking energy: -45.486 Base-Backbone interact. energy: 0.331 local terms energy: -78.363157 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -110.513383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.513383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.513383 (E_RNA) where: Base-Base interactions energy: -44.306 where: short stacking energy: -26.225 Base-Backbone interact. energy: -0.451 local terms energy: -65.756954 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: 1.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -101.132981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.132981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.132981 (E_RNA) where: Base-Base interactions energy: -45.185 where: short stacking energy: -41.936 Base-Backbone interact. energy: 0.403 local terms energy: -56.350728 where: bonds (distance) C4'-P energy: -10.259 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -3.800 tors. eta vs tors. theta energy: -0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -391.755779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.755779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.755779 (E_RNA) where: Base-Base interactions energy: -265.842 where: short stacking energy: -120.151 Base-Backbone interact. energy: -1.018 local terms energy: -124.895572 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -20.955 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: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -385.759239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.759239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.759239 (E_RNA) where: Base-Base interactions energy: -261.344 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.126 local terms energy: -124.289189 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -28.411 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -38.065 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: 216 Temperature: 1.000000 Total energy: -376.850082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.850082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.850082 (E_RNA) where: Base-Base interactions energy: -256.026 where: short stacking energy: -113.524 Base-Backbone interact. energy: -0.197 local terms energy: -120.626488 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -19.123 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: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -361.143411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.143411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.143411 (E_RNA) where: Base-Base interactions energy: -242.481 where: short stacking energy: -107.432 Base-Backbone interact. energy: -0.005 local terms energy: -118.657059 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -294.199498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.199498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.199498 (E_RNA) where: Base-Base interactions energy: -190.876 where: short stacking energy: -90.289 Base-Backbone interact. energy: -0.118 local terms energy: -103.205107 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -25.469 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: 216 Temperature: 1.150000 Total energy: -264.034940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.034940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.034940 (E_RNA) where: Base-Base interactions energy: -157.475 where: short stacking energy: -79.408 Base-Backbone interact. energy: -0.449 local terms energy: -106.110434 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -24.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -140.979537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.979537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.979537 (E_RNA) where: Base-Base interactions energy: -70.784 where: short stacking energy: -43.350 Base-Backbone interact. energy: -0.242 local terms energy: -69.953883 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -11.010 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -124.871054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.871054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.871054 (E_RNA) where: Base-Base interactions energy: -46.015 where: short stacking energy: -34.184 Base-Backbone interact. energy: -0.199 local terms energy: -78.656839 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -117.232988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.232988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.232988 (E_RNA) where: Base-Base interactions energy: -55.253 where: short stacking energy: -55.253 Base-Backbone interact. energy: -0.171 local terms energy: -61.808539 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -14.093 flat angles P-C4'-P energy: -5.875 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: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -115.732643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.732643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.732643 (E_RNA) where: Base-Base interactions energy: -46.922 where: short stacking energy: -37.991 Base-Backbone interact. energy: 0.113 local terms energy: -68.924197 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -1.142 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: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -389.186153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.186153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.186153 (E_RNA) where: Base-Base interactions energy: -268.943 where: short stacking energy: -113.699 Base-Backbone interact. energy: 0.012 local terms energy: -120.255390 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -33.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -379.437856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.437856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.437856 (E_RNA) where: Base-Base interactions energy: -253.172 where: short stacking energy: -114.706 Base-Backbone interact. energy: -0.557 local terms energy: -125.709039 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -20.010 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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -376.007150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.007150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.007150 (E_RNA) where: Base-Base interactions energy: -258.390 where: short stacking energy: -122.819 Base-Backbone interact. energy: -0.098 local terms energy: -117.518438 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -13.833 tors. eta vs tors. theta energy: -33.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -367.106189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.106189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.106189 (E_RNA) where: Base-Base interactions energy: -243.397 where: short stacking energy: -109.190 Base-Backbone interact. energy: -0.500 local terms energy: -123.208572 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -35.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -278.716233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.716233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.716233 (E_RNA) where: Base-Base interactions energy: -188.251 where: short stacking energy: -83.403 Base-Backbone interact. energy: -0.040 local terms energy: -90.424547 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -16.522 tors. eta vs tors. theta energy: -15.074 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: 6 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -268.412358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.412358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.412358 (E_RNA) where: Base-Base interactions energy: -168.173 where: short stacking energy: -81.612 Base-Backbone interact. energy: -0.227 local terms energy: -100.011969 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -12.388 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -162.676664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.676664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.676664 (E_RNA) where: Base-Base interactions energy: -77.878 where: short stacking energy: -52.068 Base-Backbone interact. energy: -0.289 local terms energy: -84.509865 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -8.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -120.987753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.987753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.987753 (E_RNA) where: Base-Base interactions energy: -46.367 where: short stacking energy: -46.367 Base-Backbone interact. energy: -0.286 local terms energy: -74.334958 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -6.512 tors. eta vs tors. theta energy: -4.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -125.330894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.330894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.330894 (E_RNA) where: Base-Base interactions energy: -44.228 where: short stacking energy: -34.317 Base-Backbone interact. energy: 1.344 local terms energy: -82.447146 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -9.836 tors. eta vs tors. theta energy: -8.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -108.525588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.525588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.525588 (E_RNA) where: Base-Base interactions energy: -41.106 where: short stacking energy: -39.561 Base-Backbone interact. energy: -0.004 local terms energy: -67.415843 where: bonds (distance) C4'-P energy: -16.666 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -14.004 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -403.969102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.969102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.969102 (E_RNA) where: Base-Base interactions energy: -274.078 where: short stacking energy: -123.406 Base-Backbone interact. energy: -0.293 local terms energy: -129.597906 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -21.259 tors. eta vs tors. theta energy: -38.061 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: 218 Temperature: 0.950000 Total energy: -398.526227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.526227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.526227 (E_RNA) where: Base-Base interactions energy: -269.754 where: short stacking energy: -117.132 Base-Backbone interact. energy: -0.329 local terms energy: -128.442879 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -25.549 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -37.656 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: 218 Temperature: 1.000000 Total energy: -373.149476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.149476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.149476 (E_RNA) where: Base-Base interactions energy: -250.301 where: short stacking energy: -118.518 Base-Backbone interact. energy: -0.084 local terms energy: -122.763951 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -32.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -359.150094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.150094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.150094 (E_RNA) where: Base-Base interactions energy: -242.462 where: short stacking energy: -99.656 Base-Backbone interact. energy: -1.149 local terms energy: -115.538649 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -30.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -278.268712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.268712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.268712 (E_RNA) where: Base-Base interactions energy: -177.101 where: short stacking energy: -76.954 Base-Backbone interact. energy: -0.522 local terms energy: -100.646162 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -22.223 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -260.691944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.691944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.691944 (E_RNA) where: Base-Base interactions energy: -165.989 where: short stacking energy: -73.740 Base-Backbone interact. energy: -0.151 local terms energy: -94.551851 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -16.975 flat angles C4'-P-C4' energy: -20.911 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -27.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -180.613180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.613180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.613180 (E_RNA) where: Base-Base interactions energy: -93.179 where: short stacking energy: -53.293 Base-Backbone interact. energy: -0.136 local terms energy: -87.297770 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -7.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -128.803205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.803205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.803205 (E_RNA) where: Base-Base interactions energy: -61.026 where: short stacking energy: -49.522 Base-Backbone interact. energy: -0.091 local terms energy: -67.685676 where: bonds (distance) C4'-P energy: -19.385 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -12.311 flat angles P-C4'-P energy: -7.773 tors. eta vs tors. theta energy: -11.185 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: 4 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -120.840320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.840320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.840320 (E_RNA) where: Base-Base interactions energy: -48.062 where: short stacking energy: -41.574 Base-Backbone interact. energy: -0.267 local terms energy: -72.510943 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: 0.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -123.415078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.415078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.415078 (E_RNA) where: Base-Base interactions energy: -59.869 where: short stacking energy: -31.520 Base-Backbone interact. energy: 0.236 local terms energy: -63.781557 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -14.904 flat angles P-C4'-P energy: -7.622 tors. eta vs tors. theta energy: 0.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -399.279010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.279010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.279010 (E_RNA) where: Base-Base interactions energy: -263.073 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.150 local terms energy: -136.055593 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -386.213802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.213802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.213802 (E_RNA) where: Base-Base interactions energy: -254.738 where: short stacking energy: -123.276 Base-Backbone interact. energy: -0.004 local terms energy: -131.472117 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -375.885712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.885712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.885712 (E_RNA) where: Base-Base interactions energy: -248.377 where: short stacking energy: -96.189 Base-Backbone interact. energy: -0.072 local terms energy: -127.437210 where: bonds (distance) C4'-P energy: -22.900 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -20.892 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: 4, replica: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -357.719361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.719361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.719361 (E_RNA) where: Base-Base interactions energy: -242.942 where: short stacking energy: -106.319 Base-Backbone interact. energy: -0.003 local terms energy: -114.774560 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -18.328 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -289.665283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.665283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.665283 (E_RNA) where: Base-Base interactions energy: -186.221 where: short stacking energy: -79.971 Base-Backbone interact. energy: -0.010 local terms energy: -103.433870 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -22.541 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: 6 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -287.275859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.275859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.275859 (E_RNA) where: Base-Base interactions energy: -184.484 where: short stacking energy: -89.742 Base-Backbone interact. energy: -0.234 local terms energy: -102.557552 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -29.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -179.135818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.135818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.135818 (E_RNA) where: Base-Base interactions energy: -85.630 where: short stacking energy: -44.305 Base-Backbone interact. energy: -0.331 local terms energy: -93.175026 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -8.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -119.360875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.360875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.360875 (E_RNA) where: Base-Base interactions energy: -47.606 where: short stacking energy: -42.206 Base-Backbone interact. energy: -0.525 local terms energy: -71.229563 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -15.545 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -3.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -124.916559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.916559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.916559 (E_RNA) where: Base-Base interactions energy: -55.621 where: short stacking energy: -47.424 Base-Backbone interact. energy: -0.143 local terms energy: -69.152768 where: bonds (distance) C4'-P energy: -16.696 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -10.243 tors. eta vs tors. theta energy: -3.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -127.660984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.660984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.660984 (E_RNA) where: Base-Base interactions energy: -60.240 where: short stacking energy: -34.118 Base-Backbone interact. energy: -0.897 local terms energy: -66.523896 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: 3.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -396.212923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.212923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.212923 (E_RNA) where: Base-Base interactions energy: -269.896 where: short stacking energy: -126.558 Base-Backbone interact. energy: -0.008 local terms energy: -126.308898 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -17.786 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -40.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -373.554869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.554869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.554869 (E_RNA) where: Base-Base interactions energy: -249.265 where: short stacking energy: -110.647 Base-Backbone interact. energy: -0.405 local terms energy: -123.885587 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -380.607991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.607991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.607991 (E_RNA) where: Base-Base interactions energy: -260.639 where: short stacking energy: -115.591 Base-Backbone interact. energy: -0.013 local terms energy: -119.956429 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -37.061 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: 4, replica: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -367.795109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.795109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.795109 (E_RNA) where: Base-Base interactions energy: -242.051 where: short stacking energy: -108.899 Base-Backbone interact. energy: -0.587 local terms energy: -125.156966 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -35.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -303.047155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.047155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.047155 (E_RNA) where: Base-Base interactions energy: -197.050 where: short stacking energy: -86.948 Base-Backbone interact. energy: -1.201 local terms energy: -104.795626 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -25.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -263.417671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.417671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.417671 (E_RNA) where: Base-Base interactions energy: -164.495 where: short stacking energy: -65.972 Base-Backbone interact. energy: -1.708 local terms energy: -97.215169 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -15.607 tors. eta vs tors. theta energy: -14.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -175.341736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.341736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.341736 (E_RNA) where: Base-Base interactions energy: -89.910 where: short stacking energy: -56.925 Base-Backbone interact. energy: -0.150 local terms energy: -85.281592 where: bonds (distance) C4'-P energy: -13.605 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -16.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -117.518184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.518184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.518184 (E_RNA) where: Base-Base interactions energy: -38.089 where: short stacking energy: -32.701 Base-Backbone interact. energy: -0.302 local terms energy: -79.127554 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -4.350 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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -115.053271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.053271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.053271 (E_RNA) where: Base-Base interactions energy: -41.074 where: short stacking energy: -23.371 Base-Backbone interact. energy: -0.698 local terms energy: -73.281103 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -6.831 tors. eta vs tors. theta energy: -1.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -118.263205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.263205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.263205 (E_RNA) where: Base-Base interactions energy: -46.594 where: short stacking energy: -44.960 Base-Backbone interact. energy: -0.156 local terms energy: -71.512646 where: bonds (distance) C4'-P energy: -15.295 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -11.564 tors. eta vs tors. theta energy: -10.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -393.846476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.846476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.846476 (E_RNA) where: Base-Base interactions energy: -272.171 where: short stacking energy: -122.115 Base-Backbone interact. energy: -0.281 local terms energy: -121.394791 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -38.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -388.203927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.203927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.203927 (E_RNA) where: Base-Base interactions energy: -269.366 where: short stacking energy: -119.341 Base-Backbone interact. energy: -0.002 local terms energy: -118.836089 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -34.998 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: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -367.283856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.283856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.283856 (E_RNA) where: Base-Base interactions energy: -241.026 where: short stacking energy: -112.147 Base-Backbone interact. energy: -0.005 local terms energy: -126.252609 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -370.422448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.422448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.422448 (E_RNA) where: Base-Base interactions energy: -253.062 where: short stacking energy: -109.370 Base-Backbone interact. energy: -0.015 local terms energy: -117.345049 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -32.795 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: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -273.113219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.113219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.113219 (E_RNA) where: Base-Base interactions energy: -178.050 where: short stacking energy: -79.041 Base-Backbone interact. energy: -0.070 local terms energy: -94.993946 where: bonds (distance) C4'-P energy: -11.915 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -21.706 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: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -280.053159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.053159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.053159 (E_RNA) where: Base-Base interactions energy: -179.450 where: short stacking energy: -87.911 Base-Backbone interact. energy: -0.010 local terms energy: -100.592237 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -11.482 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -171.996737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.996737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.996737 (E_RNA) where: Base-Base interactions energy: -89.330 where: short stacking energy: -44.963 Base-Backbone interact. energy: 0.704 local terms energy: -83.370132 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -9.113 tors. eta vs tors. theta energy: -9.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -146.858872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.858872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.858872 (E_RNA) where: Base-Base interactions energy: -66.647 where: short stacking energy: -51.803 Base-Backbone interact. energy: -0.390 local terms energy: -79.822181 where: bonds (distance) C4'-P energy: -14.895 bonds (distance) P-C4' energy: -19.406 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -12.964 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: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -122.658184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.658184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.658184 (E_RNA) where: Base-Base interactions energy: -47.903 where: short stacking energy: -47.775 Base-Backbone interact. energy: -0.288 local terms energy: -74.466678 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -2.030 tors. eta vs tors. theta energy: -11.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -121.682603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.682603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.682603 (E_RNA) where: Base-Base interactions energy: -57.460 where: short stacking energy: -24.577 Base-Backbone interact. energy: -0.371 local terms energy: -63.851677 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -14.160 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -1.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -374.587510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.587510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.587510 (E_RNA) where: Base-Base interactions energy: -251.540 where: short stacking energy: -106.425 Base-Backbone interact. energy: 0.286 local terms energy: -123.333989 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -34.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -386.508297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.508297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.508297 (E_RNA) where: Base-Base interactions energy: -261.879 where: short stacking energy: -121.571 Base-Backbone interact. energy: -0.203 local terms energy: -124.425947 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -35.143 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: 3, replica: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -376.303295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.303295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.303295 (E_RNA) where: Base-Base interactions energy: -256.052 where: short stacking energy: -119.364 Base-Backbone interact. energy: -0.046 local terms energy: -120.205574 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -351.050350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.050350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.050350 (E_RNA) where: Base-Base interactions energy: -239.336 where: short stacking energy: -101.071 Base-Backbone interact. energy: -0.496 local terms energy: -111.218553 where: bonds (distance) C4'-P energy: -12.919 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -20.133 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: 5, replica: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -290.331779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.331779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.331779 (E_RNA) where: Base-Base interactions energy: -185.913 where: short stacking energy: -89.054 Base-Backbone interact. energy: -0.340 local terms energy: -104.078862 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -226.506325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.506325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.506325 (E_RNA) where: Base-Base interactions energy: -136.621 where: short stacking energy: -66.755 Base-Backbone interact. energy: -0.651 local terms energy: -89.234138 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -16.715 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -12.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -161.271046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.271046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.271046 (E_RNA) where: Base-Base interactions energy: -82.822 where: short stacking energy: -54.631 Base-Backbone interact. energy: -0.131 local terms energy: -78.317606 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -17.666 flat angles C4'-P-C4' energy: -18.499 flat angles P-C4'-P energy: -6.293 tors. eta vs tors. theta energy: -11.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -124.929132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.929132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.929132 (E_RNA) where: Base-Base interactions energy: -56.148 where: short stacking energy: -55.446 Base-Backbone interact. energy: 1.146 local terms energy: -69.927184 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -14.609 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: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -108.638513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.638513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.638513 (E_RNA) where: Base-Base interactions energy: -38.227 where: short stacking energy: -36.201 Base-Backbone interact. energy: -0.123 local terms energy: -70.288083 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -17.157 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -148.743768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.743768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.743768 (E_RNA) where: Base-Base interactions energy: -74.484 where: short stacking energy: -30.826 Base-Backbone interact. energy: -0.296 local terms energy: -73.963878 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -8.992 tors. eta vs tors. theta energy: -0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -365.245403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.245403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.245403 (E_RNA) where: Base-Base interactions energy: -239.228 where: short stacking energy: -110.874 Base-Backbone interact. energy: -0.015 local terms energy: -126.002348 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -389.054995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.054995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.054995 (E_RNA) where: Base-Base interactions energy: -254.446 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.058 local terms energy: -134.550971 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -367.343330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.343330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.343330 (E_RNA) where: Base-Base interactions energy: -256.532 where: short stacking energy: -111.371 Base-Backbone interact. energy: -0.631 local terms energy: -110.180392 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -12.463 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: 4, replica: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -343.777265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.777265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.777265 (E_RNA) where: Base-Base interactions energy: -222.430 where: short stacking energy: -102.471 Base-Backbone interact. energy: -0.119 local terms energy: -121.227333 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -296.437812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.437812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.437812 (E_RNA) where: Base-Base interactions energy: -201.503 where: short stacking energy: -79.132 Base-Backbone interact. energy: -1.337 local terms energy: -93.597710 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -23.426 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: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -249.065138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.065138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.065138 (E_RNA) where: Base-Base interactions energy: -154.433 where: short stacking energy: -53.933 Base-Backbone interact. energy: -0.847 local terms energy: -93.784606 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -21.082 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -12.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -178.757278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.757278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.757278 (E_RNA) where: Base-Base interactions energy: -91.427 where: short stacking energy: -47.393 Base-Backbone interact. energy: -0.471 local terms energy: -86.859166 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -5.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -138.327287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.327287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.327287 (E_RNA) where: Base-Base interactions energy: -71.945 where: short stacking energy: -27.165 Base-Backbone interact. energy: -1.020 local terms energy: -65.362750 where: bonds (distance) C4'-P energy: -15.878 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -14.902 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: 6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -113.444344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.444344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.444344 (E_RNA) where: Base-Base interactions energy: -54.050 where: short stacking energy: -38.086 Base-Backbone interact. energy: 0.737 local terms energy: -60.131539 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -14.558 flat angles P-C4'-P energy: -9.214 tors. eta vs tors. theta energy: 4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -104.482464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.482464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.482464 (E_RNA) where: Base-Base interactions energy: -38.659 where: short stacking energy: -35.615 Base-Backbone interact. energy: 0.517 local terms energy: -66.340178 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -16.688 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -0.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -390.025962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.025962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.025962 (E_RNA) where: Base-Base interactions energy: -262.335 where: short stacking energy: -115.389 Base-Backbone interact. energy: -1.975 local terms energy: -125.716756 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -38.583 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: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -359.931098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.931098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.931098 (E_RNA) where: Base-Base interactions energy: -245.739 where: short stacking energy: -110.481 Base-Backbone interact. energy: -1.662 local terms energy: -112.530044 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -381.095404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.095404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.095404 (E_RNA) where: Base-Base interactions energy: -259.678 where: short stacking energy: -114.017 Base-Backbone interact. energy: -0.014 local terms energy: -121.403232 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -17.227 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: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -367.401571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.401571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.401571 (E_RNA) where: Base-Base interactions energy: -252.055 where: short stacking energy: -109.924 Base-Backbone interact. energy: -0.323 local terms energy: -115.023574 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -30.173 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: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -273.091126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.091126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.091126 (E_RNA) where: Base-Base interactions energy: -176.573 where: short stacking energy: -79.093 Base-Backbone interact. energy: -0.065 local terms energy: -96.453259 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -18.462 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: 6 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -232.599898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.599898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.599898 (E_RNA) where: Base-Base interactions energy: -143.958 where: short stacking energy: -65.810 Base-Backbone interact. energy: -0.023 local terms energy: -88.619302 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -20.406 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -12.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -145.358359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.358359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.358359 (E_RNA) where: Base-Base interactions energy: -72.737 where: short stacking energy: -45.475 Base-Backbone interact. energy: -0.217 local terms energy: -72.403849 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -11.657 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: 0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -120.297507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.297507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.297507 (E_RNA) where: Base-Base interactions energy: -56.621 where: short stacking energy: -40.894 Base-Backbone interact. energy: 0.561 local terms energy: -64.238448 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -11.242 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -6.239 tors. eta vs tors. theta energy: -4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -112.331110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.331110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.331110 (E_RNA) where: Base-Base interactions energy: -29.398 where: short stacking energy: -29.398 Base-Backbone interact. energy: -0.113 local terms energy: -82.820146 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -1.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -106.126108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.126108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.126108 (E_RNA) where: Base-Base interactions energy: -40.190 where: short stacking energy: -25.125 Base-Backbone interact. energy: -0.563 local terms energy: -65.373025 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: 5.072 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: 1, replica: 2 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -385.604953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.604953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.604953 (E_RNA) where: Base-Base interactions energy: -258.095 where: short stacking energy: -112.640 Base-Backbone interact. energy: -0.330 local terms energy: -127.179682 where: bonds (distance) C4'-P energy: -20.027 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -38.191 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: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -375.752358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.752358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.752358 (E_RNA) where: Base-Base interactions energy: -255.901 where: short stacking energy: -114.437 Base-Backbone interact. energy: -0.721 local terms energy: -119.131047 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -20.954 tors. eta vs tors. theta energy: -35.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -357.793426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.793426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.793426 (E_RNA) where: Base-Base interactions energy: -237.906 where: short stacking energy: -105.246 Base-Backbone interact. energy: -0.637 local terms energy: -119.249990 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -33.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -371.145531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.145531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.145531 (E_RNA) where: Base-Base interactions energy: -250.895 where: short stacking energy: -112.113 Base-Backbone interact. energy: -0.018 local terms energy: -120.232169 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -35.373 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: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -263.655423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.655423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.655423 (E_RNA) where: Base-Base interactions energy: -169.515 where: short stacking energy: -63.166 Base-Backbone interact. energy: -0.610 local terms energy: -93.530688 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -14.617 flat angles P-C4'-P energy: -15.061 tors. eta vs tors. theta energy: -14.793 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: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -226.103218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.103218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.103218 (E_RNA) where: Base-Base interactions energy: -141.414 where: short stacking energy: -74.940 Base-Backbone interact. energy: -0.215 local terms energy: -84.474209 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -19.019 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -11.441 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -153.114202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.114202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.114202 (E_RNA) where: Base-Base interactions energy: -64.907 where: short stacking energy: -64.765 Base-Backbone interact. energy: -0.022 local terms energy: -88.185721 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -13.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -128.004746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.004746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.004746 (E_RNA) where: Base-Base interactions energy: -44.075 where: short stacking energy: -39.068 Base-Backbone interact. energy: -0.435 local terms energy: -83.494915 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -17.781 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -107.338070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.338070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.338070 (E_RNA) where: Base-Base interactions energy: -34.081 where: short stacking energy: -25.503 Base-Backbone interact. energy: -0.853 local terms energy: -72.404438 where: bonds (distance) C4'-P energy: -16.806 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -116.968032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.968032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.968032 (E_RNA) where: Base-Base interactions energy: -47.905 where: short stacking energy: -44.431 Base-Backbone interact. energy: -0.354 local terms energy: -68.709036 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -6.688 flat angles P-C4'-P energy: -13.130 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -392.311994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.311994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.311994 (E_RNA) where: Base-Base interactions energy: -264.377 where: short stacking energy: -123.198 Base-Backbone interact. energy: -0.245 local terms energy: -127.690244 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -14.925 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: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -388.287555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.287555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.287555 (E_RNA) where: Base-Base interactions energy: -265.217 where: short stacking energy: -120.099 Base-Backbone interact. energy: -0.022 local terms energy: -123.048593 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -19.297 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: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -373.843987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.843987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.843987 (E_RNA) where: Base-Base interactions energy: -258.185 where: short stacking energy: -118.041 Base-Backbone interact. energy: -0.327 local terms energy: -115.332637 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -34.994 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: 226 Temperature: 1.050000 Total energy: -347.129753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.129753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.129753 (E_RNA) where: Base-Base interactions energy: -232.432 where: short stacking energy: -104.078 Base-Backbone interact. energy: -0.240 local terms energy: -114.457561 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -30.775 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: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -271.508741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.508741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.508741 (E_RNA) where: Base-Base interactions energy: -167.048 where: short stacking energy: -85.050 Base-Backbone interact. energy: 0.657 local terms energy: -105.117998 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -21.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -254.307532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.307532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.307532 (E_RNA) where: Base-Base interactions energy: -158.489 where: short stacking energy: -74.297 Base-Backbone interact. energy: -0.089 local terms energy: -95.728815 where: bonds (distance) C4'-P energy: -14.119 bonds (distance) P-C4' energy: -24.878 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -22.415 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: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -136.027376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.027376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.027376 (E_RNA) where: Base-Base interactions energy: -60.056 where: short stacking energy: -48.281 Base-Backbone interact. energy: -0.177 local terms energy: -75.795026 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -14.370 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -5.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -123.354249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.354249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.354249 (E_RNA) where: Base-Base interactions energy: -52.442 where: short stacking energy: -35.021 Base-Backbone interact. energy: -1.066 local terms energy: -69.846670 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -14.390 flat angles P-C4'-P energy: -7.822 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -115.769652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.769652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.769652 (E_RNA) where: Base-Base interactions energy: -38.302 where: short stacking energy: -31.712 Base-Backbone interact. energy: 0.840 local terms energy: -78.306878 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -10.502 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -114.722072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.722072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.722072 (E_RNA) where: Base-Base interactions energy: -43.437 where: short stacking energy: -35.152 Base-Backbone interact. energy: -0.331 local terms energy: -70.954254 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: 3.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -390.486086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.486086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.486086 (E_RNA) where: Base-Base interactions energy: -263.509 where: short stacking energy: -118.946 Base-Backbone interact. energy: -0.865 local terms energy: -126.112595 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -36.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -388.379314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.379314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.379314 (E_RNA) where: Base-Base interactions energy: -265.079 where: short stacking energy: -117.585 Base-Backbone interact. energy: 0.874 local terms energy: -124.174419 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -375.687438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.687438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.687438 (E_RNA) where: Base-Base interactions energy: -259.649 where: short stacking energy: -114.388 Base-Backbone interact. energy: -0.026 local terms energy: -116.012858 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -25.193 flat angles P-C4'-P energy: -13.211 tors. eta vs tors. theta energy: -36.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -343.248072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.248072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.248072 (E_RNA) where: Base-Base interactions energy: -226.733 where: short stacking energy: -103.926 Base-Backbone interact. energy: -0.013 local terms energy: -116.502459 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -21.724 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -33.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -281.219779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.219779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.219779 (E_RNA) where: Base-Base interactions energy: -173.703 where: short stacking energy: -79.771 Base-Backbone interact. energy: -0.389 local terms energy: -107.128580 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -23.437 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: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -267.051606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.051606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.051606 (E_RNA) where: Base-Base interactions energy: -182.226 where: short stacking energy: -79.000 Base-Backbone interact. energy: 0.127 local terms energy: -84.953274 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -16.602 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -17.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -148.447353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.447353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.447353 (E_RNA) where: Base-Base interactions energy: -70.249 where: short stacking energy: -46.242 Base-Backbone interact. energy: 0.423 local terms energy: -78.621409 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -0.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -113.927931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.927931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.927931 (E_RNA) where: Base-Base interactions energy: -38.713 where: short stacking energy: -36.574 Base-Backbone interact. energy: -0.516 local terms energy: -74.698952 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -13.503 tors. eta vs tors. theta energy: 0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -113.209172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.209172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.209172 (E_RNA) where: Base-Base interactions energy: -42.719 where: short stacking energy: -30.608 Base-Backbone interact. energy: 0.712 local terms energy: -71.202466 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -9.666 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -5.599 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: 227 Temperature: 1.350000 Total energy: -123.484456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.484456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.484456 (E_RNA) where: Base-Base interactions energy: -62.535 where: short stacking energy: -31.978 Base-Backbone interact. energy: 1.188 local terms energy: -62.137215 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -12.773 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -393.954258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.954258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.954258 (E_RNA) where: Base-Base interactions energy: -263.132 where: short stacking energy: -118.106 Base-Backbone interact. energy: 0.013 local terms energy: -130.835309 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -378.634908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.634908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.634908 (E_RNA) where: Base-Base interactions energy: -262.436 where: short stacking energy: -118.162 Base-Backbone interact. energy: -0.471 local terms energy: -115.727590 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -34.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -377.939886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.939886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.939886 (E_RNA) where: Base-Base interactions energy: -255.184 where: short stacking energy: -116.826 Base-Backbone interact. energy: 1.079 local terms energy: -123.834518 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -19.963 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -36.412 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: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -379.074180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.074180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.074180 (E_RNA) where: Base-Base interactions energy: -253.416 where: short stacking energy: -114.228 Base-Backbone interact. energy: -0.256 local terms energy: -125.402755 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -34.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -292.562210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.562210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.562210 (E_RNA) where: Base-Base interactions energy: -187.195 where: short stacking energy: -93.134 Base-Backbone interact. energy: -1.057 local terms energy: -104.309879 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -27.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -256.412937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.412937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.412937 (E_RNA) where: Base-Base interactions energy: -161.489 where: short stacking energy: -71.431 Base-Backbone interact. energy: -0.235 local terms energy: -94.688146 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -19.002 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -17.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -141.943001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.943001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.943001 (E_RNA) where: Base-Base interactions energy: -50.715 where: short stacking energy: -41.521 Base-Backbone interact. energy: -0.509 local terms energy: -90.718917 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -24.068 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -10.011 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: 4 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -134.878697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.878697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.878697 (E_RNA) where: Base-Base interactions energy: -50.702 where: short stacking energy: -41.638 Base-Backbone interact. energy: -0.148 local terms energy: -84.028816 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -3.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -127.518235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.518235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.518235 (E_RNA) where: Base-Base interactions energy: -58.444 where: short stacking energy: -20.321 Base-Backbone interact. energy: -0.468 local terms energy: -68.607154 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -106.156833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.156833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.156833 (E_RNA) where: Base-Base interactions energy: -36.827 where: short stacking energy: -26.410 Base-Backbone interact. energy: -0.590 local terms energy: -68.739666 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -392.269191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.269191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.269191 (E_RNA) where: Base-Base interactions energy: -272.530 where: short stacking energy: -126.019 Base-Backbone interact. energy: -0.051 local terms energy: -119.688635 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -15.499 tors. eta vs tors. theta energy: -37.533 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: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -377.889488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.889488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.889488 (E_RNA) where: Base-Base interactions energy: -258.679 where: short stacking energy: -114.674 Base-Backbone interact. energy: -0.856 local terms energy: -118.354496 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -23.670 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -33.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -377.214609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.214609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.214609 (E_RNA) where: Base-Base interactions energy: -264.395 where: short stacking energy: -118.794 Base-Backbone interact. energy: -0.715 local terms energy: -112.104361 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -32.463 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -359.591909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.591909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.591909 (E_RNA) where: Base-Base interactions energy: -246.690 where: short stacking energy: -106.636 Base-Backbone interact. energy: -0.003 local terms energy: -112.899095 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -33.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -299.627728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.627728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.627728 (E_RNA) where: Base-Base interactions energy: -192.266 where: short stacking energy: -85.803 Base-Backbone interact. energy: -0.697 local terms energy: -106.664351 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -26.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -244.802912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.802912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.802912 (E_RNA) where: Base-Base interactions energy: -155.424 where: short stacking energy: -63.409 Base-Backbone interact. energy: -1.385 local terms energy: -87.993916 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -13.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -156.030480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.030480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.030480 (E_RNA) where: Base-Base interactions energy: -56.515 where: short stacking energy: -56.515 Base-Backbone interact. energy: -0.112 local terms energy: -99.402884 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -17.662 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: 1 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -117.924280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.924280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.924280 (E_RNA) where: Base-Base interactions energy: -51.437 where: short stacking energy: -46.738 Base-Backbone interact. energy: -0.125 local terms energy: -66.362131 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: -3.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -105.841851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.841851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.841851 (E_RNA) where: Base-Base interactions energy: -40.514 where: short stacking energy: -39.497 Base-Backbone interact. energy: 0.521 local terms energy: -65.848494 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: 4.632 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: 10 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -120.472970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.472970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.472970 (E_RNA) where: Base-Base interactions energy: -58.418 where: short stacking energy: -47.594 Base-Backbone interact. energy: 1.233 local terms energy: -63.287395 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -14.164 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -12.994 tors. eta vs tors. theta energy: -5.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -402.207455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.207455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.207455 (E_RNA) where: Base-Base interactions energy: -282.445 where: short stacking energy: -122.528 Base-Backbone interact. energy: -0.044 local terms energy: -119.718778 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -16.854 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: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -398.710911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.710911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.710911 (E_RNA) where: Base-Base interactions energy: -269.475 where: short stacking energy: -123.468 Base-Backbone interact. energy: -1.176 local terms energy: -128.060334 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -19.189 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -367.231358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.231358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.231358 (E_RNA) where: Base-Base interactions energy: -248.227 where: short stacking energy: -109.135 Base-Backbone interact. energy: -0.018 local terms energy: -118.986031 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -29.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -370.659352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.659352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.659352 (E_RNA) where: Base-Base interactions energy: -254.813 where: short stacking energy: -110.567 Base-Backbone interact. energy: 0.089 local terms energy: -115.934447 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -27.685 flat angles P-C4'-P energy: -13.731 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: 5, replica: 6 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -277.821590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.821590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.821590 (E_RNA) where: Base-Base interactions energy: -175.976 where: short stacking energy: -86.709 Base-Backbone interact. energy: -0.109 local terms energy: -101.736366 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -26.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -246.825134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.825134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.825134 (E_RNA) where: Base-Base interactions energy: -163.053 where: short stacking energy: -74.501 Base-Backbone interact. energy: -0.355 local terms energy: -83.417390 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -14.016 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -10.429 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: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -145.034114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.034114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.034114 (E_RNA) where: Base-Base interactions energy: -72.263 where: short stacking energy: -46.104 Base-Backbone interact. energy: -0.241 local terms energy: -72.530534 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -5.329 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -127.230670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.230670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.230670 (E_RNA) where: Base-Base interactions energy: -53.321 where: short stacking energy: -39.400 Base-Backbone interact. energy: 3.151 local terms energy: -77.060733 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -14.915 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -6.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -115.085074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.085074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.085074 (E_RNA) where: Base-Base interactions energy: -36.698 where: short stacking energy: -36.698 Base-Backbone interact. energy: -0.209 local terms energy: -78.177783 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -11.773 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: 10, replica: 4 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -108.870601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.870601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.870601 (E_RNA) where: Base-Base interactions energy: -47.629 where: short stacking energy: -46.015 Base-Backbone interact. energy: -0.295 local terms energy: -60.947183 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -10.187 flat angles P-C4'-P energy: -9.228 tors. eta vs tors. theta energy: -5.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -396.736441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.736441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.736441 (E_RNA) where: Base-Base interactions energy: -268.506 where: short stacking energy: -124.112 Base-Backbone interact. energy: -0.596 local terms energy: -127.634489 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -17.874 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: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -377.854056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.854056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.854056 (E_RNA) where: Base-Base interactions energy: -249.969 where: short stacking energy: -112.713 Base-Backbone interact. energy: -0.542 local terms energy: -127.342400 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -17.000 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: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -387.865001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.865001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.865001 (E_RNA) where: Base-Base interactions energy: -268.407 where: short stacking energy: -121.160 Base-Backbone interact. energy: -0.003 local terms energy: -119.454562 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -354.783980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.783980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.783980 (E_RNA) where: Base-Base interactions energy: -236.711 where: short stacking energy: -104.356 Base-Backbone interact. energy: -0.016 local terms energy: -118.056230 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -33.645 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: 231 Temperature: 1.100000 Total energy: -278.925756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.925756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.925756 (E_RNA) where: Base-Base interactions energy: -174.365 where: short stacking energy: -88.497 Base-Backbone interact. energy: -0.522 local terms energy: -104.038985 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -22.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -238.743085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.743085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.743085 (E_RNA) where: Base-Base interactions energy: -146.735 where: short stacking energy: -58.509 Base-Backbone interact. energy: -0.321 local terms energy: -91.686922 where: bonds (distance) C4'-P energy: -22.108 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -12.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -139.835124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.835124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.835124 (E_RNA) where: Base-Base interactions energy: -70.122 where: short stacking energy: -36.995 Base-Backbone interact. energy: -0.265 local terms energy: -69.448620 where: bonds (distance) C4'-P energy: -17.526 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -8.351 tors. eta vs tors. theta energy: -5.083 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: 231 Temperature: 1.250000 Total energy: -132.425013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.425013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.425013 (E_RNA) where: Base-Base interactions energy: -54.403 where: short stacking energy: -54.403 Base-Backbone interact. energy: 1.457 local terms energy: -79.478962 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -19.287 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -5.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -108.695259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.695259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.695259 (E_RNA) where: Base-Base interactions energy: -55.653 where: short stacking energy: -26.533 Base-Backbone interact. energy: -0.930 local terms energy: -52.112301 where: bonds (distance) C4'-P energy: -15.173 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -13.989 flat angles P-C4'-P energy: -4.647 tors. eta vs tors. theta energy: 2.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -103.082756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.082756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.082756 (E_RNA) where: Base-Base interactions energy: -38.274 where: short stacking energy: -30.877 Base-Backbone interact. energy: -0.221 local terms energy: -64.588049 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -14.567 flat angles P-C4'-P energy: -7.427 tors. eta vs tors. theta energy: 1.270 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: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -386.971451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.971451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.971451 (E_RNA) where: Base-Base interactions energy: -262.958 where: short stacking energy: -118.510 Base-Backbone interact. energy: -0.293 local terms energy: -123.720377 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -24.904 flat angles P-C4'-P energy: -18.125 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: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -391.931713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.931713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.931713 (E_RNA) where: Base-Base interactions energy: -262.466 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.047 local terms energy: -129.418758 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -21.132 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -367.802928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.802928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.802928 (E_RNA) where: Base-Base interactions energy: -246.431 where: short stacking energy: -106.984 Base-Backbone interact. energy: -0.367 local terms energy: -121.005049 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -381.137038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.137038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.137038 (E_RNA) where: Base-Base interactions energy: -266.624 where: short stacking energy: -121.854 Base-Backbone interact. energy: -0.002 local terms energy: -114.510752 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -32.770 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: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -278.406782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.406782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.406782 (E_RNA) where: Base-Base interactions energy: -179.616 where: short stacking energy: -87.089 Base-Backbone interact. energy: -1.566 local terms energy: -97.225213 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -13.875 flat angles C4'-P-C4' energy: -21.460 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -243.534136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.534136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.534136 (E_RNA) where: Base-Base interactions energy: -141.370 where: short stacking energy: -65.219 Base-Backbone interact. energy: -1.453 local terms energy: -100.711303 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -19.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -125.897792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.897792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.897792 (E_RNA) where: Base-Base interactions energy: -43.815 where: short stacking energy: -39.457 Base-Backbone interact. energy: -0.131 local terms energy: -81.952047 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -10.061 tors. eta vs tors. theta energy: -9.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -126.866753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.866753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.866753 (E_RNA) where: Base-Base interactions energy: -47.287 where: short stacking energy: -43.484 Base-Backbone interact. energy: -0.344 local terms energy: -79.236127 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -5.038 tors. eta vs tors. theta energy: -8.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -112.187771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.187771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.187771 (E_RNA) where: Base-Base interactions energy: -40.842 where: short stacking energy: -35.334 Base-Backbone interact. energy: -0.298 local terms energy: -71.048536 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -16.831 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -4.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -104.216016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.216016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.216016 (E_RNA) where: Base-Base interactions energy: -41.810 where: short stacking energy: -31.408 Base-Backbone interact. energy: -0.158 local terms energy: -62.247497 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -8.498 tors. eta vs tors. theta energy: 0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -392.327677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.327677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.327677 (E_RNA) where: Base-Base interactions energy: -263.144 where: short stacking energy: -120.746 Base-Backbone interact. energy: -0.154 local terms energy: -129.029038 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -38.062 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: 9 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -395.887738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.887738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.887738 (E_RNA) where: Base-Base interactions energy: -263.097 where: short stacking energy: -120.241 Base-Backbone interact. energy: -0.058 local terms energy: -132.731996 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -378.663866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.663866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.663866 (E_RNA) where: Base-Base interactions energy: -258.698 where: short stacking energy: -121.005 Base-Backbone interact. energy: -0.324 local terms energy: -119.641085 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -19.178 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -16.492 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: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -369.610496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.610496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.610496 (E_RNA) where: Base-Base interactions energy: -259.279 where: short stacking energy: -116.019 Base-Backbone interact. energy: -0.439 local terms energy: -109.892120 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -32.736 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: 6 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -303.173994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.173994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.173994 (E_RNA) where: Base-Base interactions energy: -195.795 where: short stacking energy: -82.733 Base-Backbone interact. energy: -1.843 local terms energy: -105.536043 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -23.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -247.774951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.774951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.774951 (E_RNA) where: Base-Base interactions energy: -154.741 where: short stacking energy: -75.735 Base-Backbone interact. energy: -0.380 local terms energy: -92.653431 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -12.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -125.143206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.143206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.143206 (E_RNA) where: Base-Base interactions energy: -39.050 where: short stacking energy: -39.050 Base-Backbone interact. energy: -0.267 local terms energy: -85.826126 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -129.296322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.296322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.296322 (E_RNA) where: Base-Base interactions energy: -49.214 where: short stacking energy: -49.214 Base-Backbone interact. energy: -0.237 local terms energy: -79.844880 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -6.415 tors. eta vs tors. theta energy: -7.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -110.543642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.543642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.543642 (E_RNA) where: Base-Base interactions energy: -40.596 where: short stacking energy: -29.847 Base-Backbone interact. energy: -0.172 local terms energy: -69.775852 where: bonds (distance) C4'-P energy: -19.182 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -11.032 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: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -107.525932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.525932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.525932 (E_RNA) where: Base-Base interactions energy: -47.698 where: short stacking energy: -46.660 Base-Backbone interact. energy: 1.147 local terms energy: -60.974852 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -13.743 flat angles P-C4'-P energy: -1.000 tors. eta vs tors. theta energy: -1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -396.929806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.929806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.929806 (E_RNA) where: Base-Base interactions energy: -273.156 where: short stacking energy: -125.016 Base-Backbone interact. energy: -0.270 local terms energy: -123.503841 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -14.695 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: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -387.429725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.429725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.429725 (E_RNA) where: Base-Base interactions energy: -265.746 where: short stacking energy: -106.191 Base-Backbone interact. energy: -0.169 local terms energy: -121.514881 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -17.091 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: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -378.067031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.067031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.067031 (E_RNA) where: Base-Base interactions energy: -260.228 where: short stacking energy: -117.719 Base-Backbone interact. energy: -0.315 local terms energy: -117.524016 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -17.905 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: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -367.462142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.462142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.462142 (E_RNA) where: Base-Base interactions energy: -253.566 where: short stacking energy: -112.177 Base-Backbone interact. energy: -0.096 local terms energy: -113.800416 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -16.619 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: 5, replica: 6 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -317.064487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.064487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.064487 (E_RNA) where: Base-Base interactions energy: -199.469 where: short stacking energy: -96.808 Base-Backbone interact. energy: -0.911 local terms energy: -116.683850 where: bonds (distance) C4'-P energy: -23.372 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -25.440 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -227.002591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.002591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.002591 (E_RNA) where: Base-Base interactions energy: -142.299 where: short stacking energy: -47.334 Base-Backbone interact. energy: 0.286 local terms energy: -84.989110 where: bonds (distance) C4'-P energy: -19.848 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -8.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -135.438158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.438158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.438158 (E_RNA) where: Base-Base interactions energy: -48.187 where: short stacking energy: -41.581 Base-Backbone interact. energy: 1.166 local terms energy: -88.416823 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -16.640 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: -9.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -129.942124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.942124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.942124 (E_RNA) where: Base-Base interactions energy: -55.036 where: short stacking energy: -28.991 Base-Backbone interact. energy: -0.516 local terms energy: -74.390337 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -17.535 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -1.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -109.402191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.402191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.402191 (E_RNA) where: Base-Base interactions energy: -41.073 where: short stacking energy: -40.935 Base-Backbone interact. energy: -0.397 local terms energy: -67.932420 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -15.815 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: 1.473 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: 10, replica: 4 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -101.268062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.268062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.268062 (E_RNA) where: Base-Base interactions energy: -45.637 where: short stacking energy: -34.164 Base-Backbone interact. energy: 0.671 local terms energy: -56.301603 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -13.268 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -12.391 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -378.991016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.991016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.991016 (E_RNA) where: Base-Base interactions energy: -257.537 where: short stacking energy: -114.360 Base-Backbone interact. energy: -0.046 local terms energy: -121.408466 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -16.221 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: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -389.959788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.959788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.959788 (E_RNA) where: Base-Base interactions energy: -258.966 where: short stacking energy: -116.473 Base-Backbone interact. energy: -0.582 local terms energy: -130.412079 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -39.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -375.592710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.592710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.592710 (E_RNA) where: Base-Base interactions energy: -255.240 where: short stacking energy: -116.442 Base-Backbone interact. energy: -0.826 local terms energy: -119.527135 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -20.392 flat angles C4'-P-C4' energy: -25.298 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -37.935 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: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -375.674932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.674932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.674932 (E_RNA) where: Base-Base interactions energy: -260.277 where: short stacking energy: -118.187 Base-Backbone interact. energy: -0.225 local terms energy: -115.173184 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -14.069 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: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -286.517886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.517886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.517886 (E_RNA) where: Base-Base interactions energy: -182.194 where: short stacking energy: -90.827 Base-Backbone interact. energy: -0.770 local terms energy: -103.554654 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -17.942 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -261.136334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.136334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.136334 (E_RNA) where: Base-Base interactions energy: -167.980 where: short stacking energy: -63.971 Base-Backbone interact. energy: -1.903 local terms energy: -91.253492 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -21.487 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -11.341 tors. eta vs tors. theta energy: -16.437 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: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -136.913820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.913820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.913820 (E_RNA) where: Base-Base interactions energy: -57.186 where: short stacking energy: -44.849 Base-Backbone interact. energy: 1.022 local terms energy: -80.749574 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: -8.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -119.549226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.549226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.549226 (E_RNA) where: Base-Base interactions energy: -45.368 where: short stacking energy: -35.000 Base-Backbone interact. energy: -0.323 local terms energy: -73.858860 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -107.548691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.548691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.548691 (E_RNA) where: Base-Base interactions energy: -35.854 where: short stacking energy: -34.148 Base-Backbone interact. energy: -1.067 local terms energy: -70.628075 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -17.383 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -135.813691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.813691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.813691 (E_RNA) where: Base-Base interactions energy: -64.793 where: short stacking energy: -36.441 Base-Backbone interact. energy: -0.643 local terms energy: -70.377863 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -11.747 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -396.027666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.027666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.027666 (E_RNA) where: Base-Base interactions energy: -261.856 where: short stacking energy: -117.396 Base-Backbone interact. energy: -0.043 local terms energy: -134.128503 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -26.597 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -36.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -374.174813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.174813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.174813 (E_RNA) where: Base-Base interactions energy: -249.646 where: short stacking energy: -110.873 Base-Backbone interact. energy: 0.275 local terms energy: -124.804016 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -34.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -379.452285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.452285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.452285 (E_RNA) where: Base-Base interactions energy: -264.326 where: short stacking energy: -118.876 Base-Backbone interact. energy: -0.003 local terms energy: -115.123803 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -365.702403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.702403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.702403 (E_RNA) where: Base-Base interactions energy: -247.674 where: short stacking energy: -122.886 Base-Backbone interact. energy: -0.002 local terms energy: -118.026024 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -15.079 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -287.162518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.162518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.162518 (E_RNA) where: Base-Base interactions energy: -189.177 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.514 local terms energy: -97.470897 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -10.765 tors. eta vs tors. theta energy: -18.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -288.140181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.140181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.140181 (E_RNA) where: Base-Base interactions energy: -173.454 where: short stacking energy: -88.579 Base-Backbone interact. energy: -0.006 local terms energy: -114.680100 where: bonds (distance) C4'-P energy: -16.427 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -24.253 flat angles P-C4'-P energy: -18.034 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: 7, replica: 1 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -123.021806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.021806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.021806 (E_RNA) where: Base-Base interactions energy: -40.695 where: short stacking energy: -33.584 Base-Backbone interact. energy: -0.494 local terms energy: -81.832581 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -1.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -128.168060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.168060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.168060 (E_RNA) where: Base-Base interactions energy: -56.325 where: short stacking energy: -45.008 Base-Backbone interact. energy: -0.642 local terms energy: -71.200610 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -9.157 tors. eta vs tors. theta energy: 0.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -118.537930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.537930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.537930 (E_RNA) where: Base-Base interactions energy: -45.497 where: short stacking energy: -33.333 Base-Backbone interact. energy: -0.982 local terms energy: -72.058917 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -15.531 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -4.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -114.657662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.657662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.657662 (E_RNA) where: Base-Base interactions energy: -39.773 where: short stacking energy: -34.109 Base-Backbone interact. energy: -0.294 local terms energy: -74.590994 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -9.440 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -396.404450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.404450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.404450 (E_RNA) where: Base-Base interactions energy: -267.781 where: short stacking energy: -124.422 Base-Backbone interact. energy: -0.274 local terms energy: -128.349629 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -27.945 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -37.777 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: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -383.587406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.587406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.587406 (E_RNA) where: Base-Base interactions energy: -254.449 where: short stacking energy: -112.578 Base-Backbone interact. energy: -0.011 local terms energy: -129.127805 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -376.359515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.359515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.359515 (E_RNA) where: Base-Base interactions energy: -257.946 where: short stacking energy: -119.535 Base-Backbone interact. energy: -0.009 local terms energy: -118.404755 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -365.763337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.763337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.763337 (E_RNA) where: Base-Base interactions energy: -250.620 where: short stacking energy: -110.038 Base-Backbone interact. energy: -0.441 local terms energy: -114.703028 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -17.329 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: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -284.564481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.564481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.564481 (E_RNA) where: Base-Base interactions energy: -180.951 where: short stacking energy: -86.685 Base-Backbone interact. energy: -0.149 local terms energy: -103.464627 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -19.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -287.760784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.760784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.760784 (E_RNA) where: Base-Base interactions energy: -184.986 where: short stacking energy: -82.282 Base-Backbone interact. energy: -0.374 local terms energy: -102.400987 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -14.470 flat angles C4'-P-C4' energy: -22.263 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -26.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -128.562168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.562168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.562168 (E_RNA) where: Base-Base interactions energy: -49.921 where: short stacking energy: -47.712 Base-Backbone interact. energy: 3.672 local terms energy: -82.313396 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -10.578 tors. eta vs tors. theta energy: -10.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -122.884820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.884820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.884820 (E_RNA) where: Base-Base interactions energy: -57.731 where: short stacking energy: -50.101 Base-Backbone interact. energy: 0.973 local terms energy: -66.127054 where: bonds (distance) C4'-P energy: -15.769 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -18.890 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -1.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -107.248728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.248728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.248728 (E_RNA) where: Base-Base interactions energy: -44.070 where: short stacking energy: -44.516 Base-Backbone interact. energy: -0.300 local terms energy: -62.878610 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -14.900 flat angles C4'-P-C4' energy: -18.544 flat angles P-C4'-P energy: -10.602 tors. eta vs tors. theta energy: 3.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -109.135206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.135206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.135206 (E_RNA) where: Base-Base interactions energy: -41.358 where: short stacking energy: -34.181 Base-Backbone interact. energy: -0.274 local terms energy: -67.503144 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -12.563 flat angles C4'-P-C4' energy: -17.433 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: 1.753 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: 238 Temperature: 0.900000 Total energy: -395.982375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.982375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.982375 (E_RNA) where: Base-Base interactions energy: -266.530 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.001 local terms energy: -129.451962 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -381.690907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.690907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.690907 (E_RNA) where: Base-Base interactions energy: -254.519 where: short stacking energy: -111.665 Base-Backbone interact. energy: -0.087 local terms energy: -127.085015 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -380.636322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.636322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.636322 (E_RNA) where: Base-Base interactions energy: -251.192 where: short stacking energy: -106.535 Base-Backbone interact. energy: -0.519 local terms energy: -128.926076 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -36.381 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: 238 Temperature: 1.050000 Total energy: -376.913432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.913432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.913432 (E_RNA) where: Base-Base interactions energy: -253.273 where: short stacking energy: -111.944 Base-Backbone interact. energy: -0.819 local terms energy: -122.822259 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -35.482 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: 5 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -251.465764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.465764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.465764 (E_RNA) where: Base-Base interactions energy: -147.979 where: short stacking energy: -80.331 Base-Backbone interact. energy: -0.141 local terms energy: -103.344936 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -19.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -282.771979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.771979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.771979 (E_RNA) where: Base-Base interactions energy: -186.097 where: short stacking energy: -79.641 Base-Backbone interact. energy: -0.103 local terms energy: -96.572120 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -17.040 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: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -144.527368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.527368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.527368 (E_RNA) where: Base-Base interactions energy: -67.933 where: short stacking energy: -62.029 Base-Backbone interact. energy: -0.111 local terms energy: -76.483115 where: bonds (distance) C4'-P energy: -14.283 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -8.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -111.435100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.435100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.435100 (E_RNA) where: Base-Base interactions energy: -37.572 where: short stacking energy: -25.657 Base-Backbone interact. energy: -0.456 local terms energy: -73.407841 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -17.604 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: 4.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -116.607028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.607028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.607028 (E_RNA) where: Base-Base interactions energy: -49.700 where: short stacking energy: -35.358 Base-Backbone interact. energy: -0.434 local terms energy: -66.472695 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -17.133 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -0.751 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: 238 Temperature: 1.350000 Total energy: -108.530138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.530138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.530138 (E_RNA) where: Base-Base interactions energy: -39.246 where: short stacking energy: -38.542 Base-Backbone interact. energy: 0.743 local terms energy: -70.026925 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -13.687 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -2.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -389.225427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.225427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.225427 (E_RNA) where: Base-Base interactions energy: -265.181 where: short stacking energy: -114.359 Base-Backbone interact. energy: -0.001 local terms energy: -124.043396 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -16.398 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: 2, replica: 7 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -390.001177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.001177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.001177 (E_RNA) where: Base-Base interactions energy: -254.513 where: short stacking energy: -115.665 Base-Backbone interact. energy: -0.828 local terms energy: -134.660727 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -38.036 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: 239 Temperature: 1.000000 Total energy: -362.080410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.080410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.080410 (E_RNA) where: Base-Base interactions energy: -238.776 where: short stacking energy: -98.262 Base-Backbone interact. energy: -0.100 local terms energy: -123.204417 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -29.303 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: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -372.735550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.735550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.735550 (E_RNA) where: Base-Base interactions energy: -245.807 where: short stacking energy: -107.449 Base-Backbone interact. energy: -0.315 local terms energy: -126.613053 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -33.888 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: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -275.394656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.394656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.394656 (E_RNA) where: Base-Base interactions energy: -172.385 where: short stacking energy: -81.836 Base-Backbone interact. energy: -0.031 local terms energy: -102.978366 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -18.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -289.713890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.713890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.713890 (E_RNA) where: Base-Base interactions energy: -188.140 where: short stacking energy: -89.506 Base-Backbone interact. energy: -0.217 local terms energy: -101.356114 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -17.767 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -24.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -119.149446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.149446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.149446 (E_RNA) where: Base-Base interactions energy: -43.481 where: short stacking energy: -41.107 Base-Backbone interact. energy: -0.107 local terms energy: -75.561683 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -8.601 tors. eta vs tors. theta energy: -5.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -121.911199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.911199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.911199 (E_RNA) where: Base-Base interactions energy: -44.103 where: short stacking energy: -34.174 Base-Backbone interact. energy: -0.284 local terms energy: -77.523667 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -4.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -119.256193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.256193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.256193 (E_RNA) where: Base-Base interactions energy: -49.149 where: short stacking energy: -31.912 Base-Backbone interact. energy: -0.264 local terms energy: -69.842291 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -12.415 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: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -105.150851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.150851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.150851 (E_RNA) where: Base-Base interactions energy: -26.914 where: short stacking energy: -25.736 Base-Backbone interact. energy: -0.170 local terms energy: -78.066940 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -20.655 flat angles P-C4'-P energy: -11.640 tors. eta vs tors. theta energy: -6.228 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: 2 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -396.017766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.017766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.017766 (E_RNA) where: Base-Base interactions energy: -267.791 where: short stacking energy: -125.317 Base-Backbone interact. energy: -0.584 local terms energy: -127.642707 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -387.875269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.875269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.875269 (E_RNA) where: Base-Base interactions energy: -263.124 where: short stacking energy: -113.625 Base-Backbone interact. energy: -0.001 local terms energy: -124.750607 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -369.381401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.381401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.381401 (E_RNA) where: Base-Base interactions energy: -252.145 where: short stacking energy: -113.647 Base-Backbone interact. energy: 1.287 local terms energy: -118.523594 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -371.995225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.995225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.995225 (E_RNA) where: Base-Base interactions energy: -258.211 where: short stacking energy: -119.255 Base-Backbone interact. energy: -0.017 local terms energy: -113.767615 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -37.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -286.131971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.131971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.131971 (E_RNA) where: Base-Base interactions energy: -186.908 where: short stacking energy: -74.284 Base-Backbone interact. energy: 2.816 local terms energy: -102.039423 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -320.790649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.790649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.790649 (E_RNA) where: Base-Base interactions energy: -221.007 where: short stacking energy: -99.390 Base-Backbone interact. energy: 0.356 local terms energy: -100.139003 where: bonds (distance) C4'-P energy: -13.970 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -27.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -155.801452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.801452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.801452 (E_RNA) where: Base-Base interactions energy: -75.936 where: short stacking energy: -64.844 Base-Backbone interact. energy: -0.115 local terms energy: -79.749899 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -12.473 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -16.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -125.364137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.364137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.364137 (E_RNA) where: Base-Base interactions energy: -58.877 where: short stacking energy: -43.758 Base-Backbone interact. energy: 0.065 local terms energy: -66.552185 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -14.345 flat angles C4'-P-C4' energy: -15.866 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: 1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -103.906965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.906965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.906965 (E_RNA) where: Base-Base interactions energy: -26.651 where: short stacking energy: -25.965 Base-Backbone interact. energy: 0.608 local terms energy: -77.864442 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -11.742 tors. eta vs tors. theta energy: -0.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -109.458436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.458436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.458436 (E_RNA) where: Base-Base interactions energy: -33.745 where: short stacking energy: -32.533 Base-Backbone interact. energy: -0.152 local terms energy: -75.561890 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -8.029 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -397.328649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.328649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.328649 (E_RNA) where: Base-Base interactions energy: -264.369 where: short stacking energy: -118.899 Base-Backbone interact. energy: -0.546 local terms energy: -132.413095 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -39.922 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: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -385.893753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.893753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.893753 (E_RNA) where: Base-Base interactions energy: -259.647 where: short stacking energy: -124.983 Base-Backbone interact. energy: -0.599 local terms energy: -125.648143 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -21.396 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: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -384.811663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.811663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.811663 (E_RNA) where: Base-Base interactions energy: -261.325 where: short stacking energy: -114.410 Base-Backbone interact. energy: -0.000 local terms energy: -123.485800 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -35.957 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: 241 Temperature: 1.050000 Total energy: -376.412743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.412743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.412743 (E_RNA) where: Base-Base interactions energy: -246.146 where: short stacking energy: -109.648 Base-Backbone interact. energy: -0.062 local terms energy: -130.205102 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -26.878 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -297.115957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.115957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.115957 (E_RNA) where: Base-Base interactions energy: -181.766 where: short stacking energy: -84.565 Base-Backbone interact. energy: 0.582 local terms energy: -115.932288 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -17.956 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: 6, replica: 5 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -313.051583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.051583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.051583 (E_RNA) where: Base-Base interactions energy: -219.719 where: short stacking energy: -77.154 Base-Backbone interact. energy: -0.713 local terms energy: -92.619825 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -21.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -133.716436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.716436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.716436 (E_RNA) where: Base-Base interactions energy: -47.729 where: short stacking energy: -47.729 Base-Backbone interact. energy: 0.058 local terms energy: -86.045747 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -22.055 flat angles P-C4'-P energy: -9.003 tors. eta vs tors. theta energy: -12.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -126.368928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.368928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.368928 (E_RNA) where: Base-Base interactions energy: -44.020 where: short stacking energy: -27.166 Base-Backbone interact. energy: -0.525 local terms energy: -81.823482 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -6.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -115.537207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.537207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.537207 (E_RNA) where: Base-Base interactions energy: -53.904 where: short stacking energy: -44.661 Base-Backbone interact. energy: -0.055 local terms energy: -61.578300 where: bonds (distance) C4'-P energy: -15.096 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -9.455 flat angles P-C4'-P energy: -11.205 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: 10, replica: 1 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -122.660395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.660395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.660395 (E_RNA) where: Base-Base interactions energy: -59.399 where: short stacking energy: -44.706 Base-Backbone interact. energy: -0.326 local terms energy: -62.935016 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -20.817 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -4.028 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: 2 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -388.049661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.049661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.049661 (E_RNA) where: Base-Base interactions energy: -260.435 where: short stacking energy: -119.794 Base-Backbone interact. energy: -0.071 local terms energy: -127.543320 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -36.224 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: 242 Temperature: 0.950000 Total energy: -380.525989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.525989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.525989 (E_RNA) where: Base-Base interactions energy: -255.564 where: short stacking energy: -103.576 Base-Backbone interact. energy: -0.006 local terms energy: -124.955873 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -17.196 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: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -374.881295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.881295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.881295 (E_RNA) where: Base-Base interactions energy: -255.281 where: short stacking energy: -115.835 Base-Backbone interact. energy: -0.006 local terms energy: -119.594644 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -30.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -376.646909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.646909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.646909 (E_RNA) where: Base-Base interactions energy: -252.471 where: short stacking energy: -115.639 Base-Backbone interact. energy: -0.002 local terms energy: -124.174442 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -17.914 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -304.072393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.072393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.072393 (E_RNA) where: Base-Base interactions energy: -199.126 where: short stacking energy: -92.545 Base-Backbone interact. energy: -0.099 local terms energy: -104.847081 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -11.967 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: 6, replica: 5 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -308.875723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.875723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.875723 (E_RNA) where: Base-Base interactions energy: -211.070 where: short stacking energy: -92.561 Base-Backbone interact. energy: 0.467 local terms energy: -98.272758 where: bonds (distance) C4'-P energy: -15.485 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -134.238538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.238538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.238538 (E_RNA) where: Base-Base interactions energy: -56.208 where: short stacking energy: -47.648 Base-Backbone interact. energy: -0.165 local terms energy: -77.864978 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -10.981 flat angles C4'-P-C4' energy: -22.289 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -9.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -131.768075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.768075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.768075 (E_RNA) where: Base-Base interactions energy: -61.134 where: short stacking energy: -59.616 Base-Backbone interact. energy: -0.006 local terms energy: -70.628167 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -12.111 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -106.975535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.975535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.975535 (E_RNA) where: Base-Base interactions energy: -35.255 where: short stacking energy: -32.567 Base-Backbone interact. energy: 1.439 local terms energy: -73.159571 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -15.299 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: 0.591 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: 8 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -120.530222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.530222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.530222 (E_RNA) where: Base-Base interactions energy: -47.465 where: short stacking energy: -44.803 Base-Backbone interact. energy: 2.075 local terms energy: -75.139865 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -17.672 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -12.262 tors. eta vs tors. theta energy: -1.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -392.301753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.301753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.301753 (E_RNA) where: Base-Base interactions energy: -264.064 where: short stacking energy: -117.547 Base-Backbone interact. energy: -2.445 local terms energy: -125.792488 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -381.007268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.007268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.007268 (E_RNA) where: Base-Base interactions energy: -260.045 where: short stacking energy: -110.326 Base-Backbone interact. energy: -0.075 local terms energy: -120.886511 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -367.399333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.399333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.399333 (E_RNA) where: Base-Base interactions energy: -247.899 where: short stacking energy: -106.139 Base-Backbone interact. energy: -0.025 local terms energy: -119.475402 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -17.139 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: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -378.766322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.766322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.766322 (E_RNA) where: Base-Base interactions energy: -249.016 where: short stacking energy: -111.410 Base-Backbone interact. energy: -0.298 local terms energy: -129.452755 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -36.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -287.106960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.106960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.106960 (E_RNA) where: Base-Base interactions energy: -180.115 where: short stacking energy: -78.074 Base-Backbone interact. energy: -0.342 local terms energy: -106.649997 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -12.157 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -309.392419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.392419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.392419 (E_RNA) where: Base-Base interactions energy: -207.763 where: short stacking energy: -91.967 Base-Backbone interact. energy: -0.240 local terms energy: -101.389600 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -20.068 flat angles P-C4'-P energy: -12.311 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -134.484912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.484912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.484912 (E_RNA) where: Base-Base interactions energy: -55.953 where: short stacking energy: -55.634 Base-Backbone interact. energy: 0.216 local terms energy: -78.747936 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -4.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -127.114090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.114090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.114090 (E_RNA) where: Base-Base interactions energy: -47.313 where: short stacking energy: -47.313 Base-Backbone interact. energy: -0.202 local terms energy: -79.598563 where: bonds (distance) C4'-P energy: -15.101 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -5.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -105.816737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.816737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.816737 (E_RNA) where: Base-Base interactions energy: -39.169 where: short stacking energy: -33.878 Base-Backbone interact. energy: 1.612 local terms energy: -68.259009 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -7.827 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: 8 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -108.001026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.001026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.001026 (E_RNA) where: Base-Base interactions energy: -42.281 where: short stacking energy: -42.281 Base-Backbone interact. energy: -0.028 local terms energy: -65.692185 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -14.434 flat angles P-C4'-P energy: 0.958 tors. eta vs tors. theta energy: -5.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -386.871023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.871023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.871023 (E_RNA) where: Base-Base interactions energy: -258.188 where: short stacking energy: -116.931 Base-Backbone interact. energy: -0.530 local terms energy: -128.153417 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -385.725718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.725718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.725718 (E_RNA) where: Base-Base interactions energy: -268.854 where: short stacking energy: -122.545 Base-Backbone interact. energy: -0.001 local terms energy: -116.870961 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -19.040 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: 3, replica: 7 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -388.564311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.564311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.564311 (E_RNA) where: Base-Base interactions energy: -264.159 where: short stacking energy: -114.929 Base-Backbone interact. energy: -0.017 local terms energy: -124.389186 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -21.213 flat angles P-C4'-P energy: -21.454 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: 4, replica: 3 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -373.341232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.341232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.341232 (E_RNA) where: Base-Base interactions energy: -257.034 where: short stacking energy: -111.328 Base-Backbone interact. energy: -1.019 local terms energy: -115.288538 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -18.483 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: 5, replica: 5 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -313.591491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.591491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.591491 (E_RNA) where: Base-Base interactions energy: -215.520 where: short stacking energy: -93.864 Base-Backbone interact. energy: -0.541 local terms energy: -97.530314 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -12.718 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: 6, replica: 6 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -291.971921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.971921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.971921 (E_RNA) where: Base-Base interactions energy: -186.240 where: short stacking energy: -91.534 Base-Backbone interact. energy: 0.512 local terms energy: -106.243765 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -18.837 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -127.638797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.638797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.638797 (E_RNA) where: Base-Base interactions energy: -46.433 where: short stacking energy: -46.433 Base-Backbone interact. energy: -0.185 local terms energy: -81.020892 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -8.743 tors. eta vs tors. theta energy: -8.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -126.444545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.444545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.444545 (E_RNA) where: Base-Base interactions energy: -48.044 where: short stacking energy: -43.838 Base-Backbone interact. energy: -0.220 local terms energy: -78.180712 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -19.575 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -112.011896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.011896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.011896 (E_RNA) where: Base-Base interactions energy: -47.756 where: short stacking energy: -47.494 Base-Backbone interact. energy: -0.255 local terms energy: -64.001080 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -23.984 flat angles C4'-P-C4' energy: -11.486 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: 0.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -117.067172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.067172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.067172 (E_RNA) where: Base-Base interactions energy: -41.335 where: short stacking energy: -41.335 Base-Backbone interact. energy: -0.321 local terms energy: -75.411081 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -19.297 flat angles P-C4'-P energy: -8.491 tors. eta vs tors. theta energy: -7.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -395.929749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.929749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.929749 (E_RNA) where: Base-Base interactions energy: -267.397 where: short stacking energy: -127.160 Base-Backbone interact. energy: -0.752 local terms energy: -127.780408 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -384.424113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.424113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.424113 (E_RNA) where: Base-Base interactions energy: -263.720 where: short stacking energy: -111.816 Base-Backbone interact. energy: 1.746 local terms energy: -122.449800 where: bonds (distance) C4'-P energy: -25.966 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -387.167603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.167603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.167603 (E_RNA) where: Base-Base interactions energy: -263.149 where: short stacking energy: -118.493 Base-Backbone interact. energy: -0.344 local terms energy: -123.674220 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -368.022258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.022258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.022258 (E_RNA) where: Base-Base interactions energy: -245.682 where: short stacking energy: -108.032 Base-Backbone interact. energy: -0.008 local terms energy: -122.331831 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -35.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -321.443506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.443506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.443506 (E_RNA) where: Base-Base interactions energy: -219.477 where: short stacking energy: -107.229 Base-Backbone interact. energy: -0.124 local terms energy: -101.842092 where: bonds (distance) C4'-P energy: -12.791 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -280.568474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.568474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.568474 (E_RNA) where: Base-Base interactions energy: -177.819 where: short stacking energy: -90.749 Base-Backbone interact. energy: -0.628 local terms energy: -102.122153 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -26.176 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: 10 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -125.340077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.340077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.340077 (E_RNA) where: Base-Base interactions energy: -50.115 where: short stacking energy: -42.888 Base-Backbone interact. energy: -0.401 local terms energy: -74.824533 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -13.442 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: 8, replica: 8 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -122.475211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.475211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.475211 (E_RNA) where: Base-Base interactions energy: -58.007 where: short stacking energy: -45.172 Base-Backbone interact. energy: -0.716 local terms energy: -63.752900 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -4.602 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: 9, replica: 4 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -114.845741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.845741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.845741 (E_RNA) where: Base-Base interactions energy: -45.927 where: short stacking energy: -43.515 Base-Backbone interact. energy: 0.245 local terms energy: -69.163285 where: bonds (distance) C4'-P energy: -15.212 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -5.440 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: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -124.633525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.633525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.633525 (E_RNA) where: Base-Base interactions energy: -39.597 where: short stacking energy: -37.072 Base-Backbone interact. energy: -0.251 local terms energy: -84.784900 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -4.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -392.578288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.578288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.578288 (E_RNA) where: Base-Base interactions energy: -266.949 where: short stacking energy: -118.393 Base-Backbone interact. energy: -1.025 local terms energy: -124.604529 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -15.895 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: 246 Temperature: 0.950000 Total energy: -386.042678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.042678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.042678 (E_RNA) where: Base-Base interactions energy: -264.586 where: short stacking energy: -118.226 Base-Backbone interact. energy: -0.022 local terms energy: -121.435371 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -33.082 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: 7 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -375.315780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.315780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.315780 (E_RNA) where: Base-Base interactions energy: -251.240 where: short stacking energy: -115.804 Base-Backbone interact. energy: -0.602 local terms energy: -123.474255 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -18.399 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: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -378.218314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.218314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.218314 (E_RNA) where: Base-Base interactions energy: -252.820 where: short stacking energy: -116.757 Base-Backbone interact. energy: -0.242 local terms energy: -125.155782 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -336.909827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.909827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.909827 (E_RNA) where: Base-Base interactions energy: -247.321 where: short stacking energy: -87.704 Base-Backbone interact. energy: -0.173 local terms energy: -89.416530 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -12.743 flat angles P-C4'-P energy: -16.437 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: 6, replica: 6 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -288.078465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.078465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.078465 (E_RNA) where: Base-Base interactions energy: -183.085 where: short stacking energy: -92.275 Base-Backbone interact. energy: -0.828 local terms energy: -104.165782 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -13.827 tors. eta vs tors. theta energy: -25.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -119.401397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.401397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.401397 (E_RNA) where: Base-Base interactions energy: -41.337 where: short stacking energy: -33.749 Base-Backbone interact. energy: -2.320 local terms energy: -75.745005 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -18.225 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -1.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -121.701699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.701699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.701699 (E_RNA) where: Base-Base interactions energy: -46.196 where: short stacking energy: -42.739 Base-Backbone interact. energy: -0.720 local terms energy: -74.785315 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -10.857 tors. eta vs tors. theta energy: -6.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -139.720742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.720742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.720742 (E_RNA) where: Base-Base interactions energy: -65.508 where: short stacking energy: -38.006 Base-Backbone interact. energy: -0.580 local terms energy: -73.632657 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -16.642 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: 3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -103.399667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.399667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.399667 (E_RNA) where: Base-Base interactions energy: -44.556 where: short stacking energy: -28.313 Base-Backbone interact. energy: 1.820 local terms energy: -60.664111 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: 3.035 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: 247 Temperature: 0.900000 Total energy: -400.824527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.824527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.824527 (E_RNA) where: Base-Base interactions energy: -273.782 where: short stacking energy: -123.494 Base-Backbone interact. energy: -0.217 local terms energy: -126.825188 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -389.846766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.846766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.846766 (E_RNA) where: Base-Base interactions energy: -265.414 where: short stacking energy: -127.868 Base-Backbone interact. energy: -0.460 local terms energy: -123.972509 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -376.731619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.731619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.731619 (E_RNA) where: Base-Base interactions energy: -258.259 where: short stacking energy: -116.638 Base-Backbone interact. energy: 0.751 local terms energy: -119.224210 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: -31.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -347.761556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.761556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.761556 (E_RNA) where: Base-Base interactions energy: -238.597 where: short stacking energy: -96.748 Base-Backbone interact. energy: -0.449 local terms energy: -108.715730 where: bonds (distance) C4'-P energy: -18.686 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -14.456 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: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -358.540026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.540026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.540026 (E_RNA) where: Base-Base interactions energy: -240.201 where: short stacking energy: -109.793 Base-Backbone interact. energy: -0.580 local terms energy: -117.758818 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -35.830 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: 6, replica: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -283.504992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.504992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.504992 (E_RNA) where: Base-Base interactions energy: -183.346 where: short stacking energy: -71.162 Base-Backbone interact. energy: -0.658 local terms energy: -99.501429 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -23.418 flat angles P-C4'-P energy: -13.344 tors. eta vs tors. theta energy: -25.867 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: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -146.249080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.249080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.249080 (E_RNA) where: Base-Base interactions energy: -64.252 where: short stacking energy: -62.078 Base-Backbone interact. energy: -0.014 local terms energy: -81.983066 where: bonds (distance) C4'-P energy: -12.596 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -10.468 tors. eta vs tors. theta energy: -16.564 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: 8, replica: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -188.704201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.704201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.704201 (E_RNA) where: Base-Base interactions energy: -104.340 where: short stacking energy: -57.631 Base-Backbone interact. energy: -0.116 local terms energy: -84.248103 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -19.112 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -14.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -122.207045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.207045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.207045 (E_RNA) where: Base-Base interactions energy: -48.292 where: short stacking energy: -41.679 Base-Backbone interact. energy: -0.935 local terms energy: -72.979993 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -6.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -114.278350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.278350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.278350 (E_RNA) where: Base-Base interactions energy: -45.889 where: short stacking energy: -36.500 Base-Backbone interact. energy: -0.110 local terms energy: -68.279076 where: bonds (distance) C4'-P energy: -12.683 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -5.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -394.572664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.572664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.572664 (E_RNA) where: Base-Base interactions energy: -261.688 where: short stacking energy: -121.559 Base-Backbone interact. energy: 1.135 local terms energy: -134.019870 where: bonds (distance) C4'-P energy: -25.613 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -37.801 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: 2, replica: 9 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -385.035629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.035629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.035629 (E_RNA) where: Base-Base interactions energy: -266.837 where: short stacking energy: -109.488 Base-Backbone interact. energy: -1.711 local terms energy: -116.487749 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -32.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -383.365562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.365562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.365562 (E_RNA) where: Base-Base interactions energy: -268.773 where: short stacking energy: -118.398 Base-Backbone interact. energy: -0.114 local terms energy: -114.478414 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -30.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -354.169558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.169558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.169558 (E_RNA) where: Base-Base interactions energy: -248.003 where: short stacking energy: -91.143 Base-Backbone interact. energy: -0.338 local terms energy: -105.828607 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -18.581 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -25.513 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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -325.637711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.637711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.637711 (E_RNA) where: Base-Base interactions energy: -218.746 where: short stacking energy: -94.273 Base-Backbone interact. energy: -0.602 local terms energy: -106.289227 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -10.747 tors. eta vs tors. theta energy: -26.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -290.037166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.037166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.037166 (E_RNA) where: Base-Base interactions energy: -190.784 where: short stacking energy: -90.661 Base-Backbone interact. energy: -0.575 local terms energy: -98.678461 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -17.721 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -188.121157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.121157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.121157 (E_RNA) where: Base-Base interactions energy: -106.621 where: short stacking energy: -65.164 Base-Backbone interact. energy: -0.313 local terms energy: -81.187174 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -20.001 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -7.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -124.683012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.683012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.683012 (E_RNA) where: Base-Base interactions energy: -45.050 where: short stacking energy: -39.035 Base-Backbone interact. energy: -0.185 local terms energy: -79.447315 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -5.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -120.143672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.143672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.143672 (E_RNA) where: Base-Base interactions energy: -46.967 where: short stacking energy: -33.768 Base-Backbone interact. energy: -0.425 local terms energy: -72.750825 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -17.286 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -1.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -102.596799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.596799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.596799 (E_RNA) where: Base-Base interactions energy: -34.273 where: short stacking energy: -25.104 Base-Backbone interact. energy: -0.461 local terms energy: -67.862533 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -17.426 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -0.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -394.099757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.099757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.099757 (E_RNA) where: Base-Base interactions energy: -272.266 where: short stacking energy: -122.903 Base-Backbone interact. energy: -0.336 local terms energy: -121.497596 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -38.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -384.349230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.349230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.349230 (E_RNA) where: Base-Base interactions energy: -263.474 where: short stacking energy: -112.804 Base-Backbone interact. energy: -0.365 local terms energy: -120.510425 where: bonds (distance) C4'-P energy: -19.145 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -25.104 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -32.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -386.617241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.617241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.617241 (E_RNA) where: Base-Base interactions energy: -267.112 where: short stacking energy: -122.702 Base-Backbone interact. energy: -0.644 local terms energy: -118.861029 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -366.233471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.233471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.233471 (E_RNA) where: Base-Base interactions energy: -256.337 where: short stacking energy: -110.590 Base-Backbone interact. energy: -0.880 local terms energy: -109.015861 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -326.836626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.836626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.836626 (E_RNA) where: Base-Base interactions energy: -222.159 where: short stacking energy: -88.074 Base-Backbone interact. energy: -1.034 local terms energy: -103.643769 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -14.061 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -27.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -271.903088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.903088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.903088 (E_RNA) where: Base-Base interactions energy: -175.742 where: short stacking energy: -79.696 Base-Backbone interact. energy: -0.416 local terms energy: -95.745645 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -15.549 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -22.570 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: 7, replica: 1 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -126.130669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.130669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.130669 (E_RNA) where: Base-Base interactions energy: -61.587 where: short stacking energy: -40.544 Base-Backbone interact. energy: 0.378 local terms energy: -64.921285 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -7.379 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: 8, replica: 4 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -118.340371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.340371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.340371 (E_RNA) where: Base-Base interactions energy: -43.777 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.246 local terms energy: -74.317074 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -5.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -126.484024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.484024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.484024 (E_RNA) where: Base-Base interactions energy: -50.700 where: short stacking energy: -41.820 Base-Backbone interact. energy: -1.247 local terms energy: -74.536912 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -6.455 tors. eta vs tors. theta energy: -7.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -114.822947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.822947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.822947 (E_RNA) where: Base-Base interactions energy: -60.514 where: short stacking energy: -28.547 Base-Backbone interact. energy: -0.294 local terms energy: -54.015246 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -5.708 tors. eta vs tors. theta energy: 1.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -392.470324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.470324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.470324 (E_RNA) where: Base-Base interactions energy: -270.491 where: short stacking energy: -113.845 Base-Backbone interact. energy: -0.049 local terms energy: -121.930311 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -384.812176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.812176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.812176 (E_RNA) where: Base-Base interactions energy: -267.366 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.002 local terms energy: -117.443679 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -381.809663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.809663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.809663 (E_RNA) where: Base-Base interactions energy: -261.187 where: short stacking energy: -112.173 Base-Backbone interact. energy: -0.817 local terms energy: -119.804927 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -33.565 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: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -365.248033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.248033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.248033 (E_RNA) where: Base-Base interactions energy: -248.899 where: short stacking energy: -102.564 Base-Backbone interact. energy: -0.369 local terms energy: -115.979592 where: bonds (distance) C4'-P energy: -19.847 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -34.043 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: 5 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -342.615189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.615189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.615189 (E_RNA) where: Base-Base interactions energy: -238.395 where: short stacking energy: -99.056 Base-Backbone interact. energy: -0.267 local terms energy: -103.952564 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -28.801 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: 6, replica: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -268.910965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.910965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.910965 (E_RNA) where: Base-Base interactions energy: -182.778 where: short stacking energy: -80.235 Base-Backbone interact. energy: -0.290 local terms energy: -85.843107 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -18.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -138.778103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.778103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.778103 (E_RNA) where: Base-Base interactions energy: -62.477 where: short stacking energy: -53.151 Base-Backbone interact. energy: -0.175 local terms energy: -76.126211 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -5.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -124.474502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.474502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.474502 (E_RNA) where: Base-Base interactions energy: -53.506 where: short stacking energy: -53.506 Base-Backbone interact. energy: -0.121 local terms energy: -70.847696 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -17.322 flat angles C4'-P-C4' energy: -13.657 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -10.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -119.787896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.787896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.787896 (E_RNA) where: Base-Base interactions energy: -39.358 where: short stacking energy: -34.833 Base-Backbone interact. energy: -0.111 local terms energy: -80.318710 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -13.923 tors. eta vs tors. theta energy: -6.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -105.721160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.721160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.721160 (E_RNA) where: Base-Base interactions energy: -29.675 where: short stacking energy: -24.885 Base-Backbone interact. energy: -0.114 local terms energy: -75.931987 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -2.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -399.834072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.834072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.834072 (E_RNA) where: Base-Base interactions energy: -271.216 where: short stacking energy: -124.826 Base-Backbone interact. energy: -0.301 local terms energy: -128.316737 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -399.838741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.838741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.838741 (E_RNA) where: Base-Base interactions energy: -273.508 where: short stacking energy: -122.469 Base-Backbone interact. energy: -1.429 local terms energy: -124.902542 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -33.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -382.563868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.563868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.563868 (E_RNA) where: Base-Base interactions energy: -267.995 where: short stacking energy: -115.952 Base-Backbone interact. energy: -0.259 local terms energy: -114.309949 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -35.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -376.993574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.993574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.993574 (E_RNA) where: Base-Base interactions energy: -261.305 where: short stacking energy: -118.357 Base-Backbone interact. energy: 0.266 local terms energy: -115.954020 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.374 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: 5, replica: 5 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -339.662983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.662983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.662983 (E_RNA) where: Base-Base interactions energy: -226.832 where: short stacking energy: -98.618 Base-Backbone interact. energy: -0.617 local terms energy: -112.213559 where: bonds (distance) C4'-P energy: -22.930 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -28.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -258.539349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.539349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.539349 (E_RNA) where: Base-Base interactions energy: -159.045 where: short stacking energy: -78.822 Base-Backbone interact. energy: -0.928 local terms energy: -98.566323 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -19.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -133.635835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.635835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.635835 (E_RNA) where: Base-Base interactions energy: -47.805 where: short stacking energy: -49.967 Base-Backbone interact. energy: -0.302 local terms energy: -85.529130 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -5.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -135.475613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.475613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.475613 (E_RNA) where: Base-Base interactions energy: -54.330 where: short stacking energy: -39.062 Base-Backbone interact. energy: -0.524 local terms energy: -80.621413 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -14.428 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -6.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -120.948826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.948826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.948826 (E_RNA) where: Base-Base interactions energy: -40.652 where: short stacking energy: -32.847 Base-Backbone interact. energy: -0.519 local terms energy: -79.777994 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -104.043616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.043616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.043616 (E_RNA) where: Base-Base interactions energy: -30.191 where: short stacking energy: -26.563 Base-Backbone interact. energy: -0.665 local terms energy: -73.188397 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: 4.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -403.654267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.654267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.654267 (E_RNA) where: Base-Base interactions energy: -274.017 where: short stacking energy: -124.684 Base-Backbone interact. energy: -0.000 local terms energy: -129.637314 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -393.258341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.258341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.258341 (E_RNA) where: Base-Base interactions energy: -265.731 where: short stacking energy: -120.603 Base-Backbone interact. energy: -0.000 local terms energy: -127.526793 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -388.741308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.741308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.741308 (E_RNA) where: Base-Base interactions energy: -264.111 where: short stacking energy: -114.125 Base-Backbone interact. energy: -0.012 local terms energy: -124.618291 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -37.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -373.144648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.144648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.144648 (E_RNA) where: Base-Base interactions energy: -260.884 where: short stacking energy: -110.956 Base-Backbone interact. energy: 1.293 local terms energy: -113.553710 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -15.081 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -337.649223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.649223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.649223 (E_RNA) where: Base-Base interactions energy: -230.306 where: short stacking energy: -91.691 Base-Backbone interact. energy: -0.582 local terms energy: -106.760905 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -12.753 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: 6 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -289.329065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.329065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.329065 (E_RNA) where: Base-Base interactions energy: -182.020 where: short stacking energy: -82.773 Base-Backbone interact. energy: -0.065 local terms energy: -107.243599 where: bonds (distance) C4'-P energy: -19.857 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -28.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -136.634248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.634248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.634248 (E_RNA) where: Base-Base interactions energy: -52.812 where: short stacking energy: -32.511 Base-Backbone interact. energy: -0.460 local terms energy: -83.362262 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -13.246 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -1.586 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: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -125.125950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.125950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.125950 (E_RNA) where: Base-Base interactions energy: -44.506 where: short stacking energy: -42.346 Base-Backbone interact. energy: -0.422 local terms energy: -80.197177 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -14.706 flat angles P-C4'-P energy: -15.496 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: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -120.302196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.302196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.302196 (E_RNA) where: Base-Base interactions energy: -55.893 where: short stacking energy: -28.723 Base-Backbone interact. energy: 0.244 local terms energy: -64.652979 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: 2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -101.758847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.758847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.758847 (E_RNA) where: Base-Base interactions energy: -40.887 where: short stacking energy: -35.001 Base-Backbone interact. energy: -0.213 local terms energy: -60.658910 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -15.696 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -10.519 tors. eta vs tors. theta energy: 2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -402.077552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.077552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.077552 (E_RNA) where: Base-Base interactions energy: -275.710 where: short stacking energy: -119.566 Base-Backbone interact. energy: -0.000 local terms energy: -126.367064 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -22.443 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: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -387.022525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.022525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.022525 (E_RNA) where: Base-Base interactions energy: -259.942 where: short stacking energy: -117.412 Base-Backbone interact. energy: -0.001 local terms energy: -127.079483 where: bonds (distance) C4'-P energy: -25.401 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -18.745 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: 3, replica: 3 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -387.290710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.290710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.290710 (E_RNA) where: Base-Base interactions energy: -269.160 where: short stacking energy: -127.052 Base-Backbone interact. energy: -0.599 local terms energy: -117.532075 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -13.286 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -383.870692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.870692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.870692 (E_RNA) where: Base-Base interactions energy: -266.212 where: short stacking energy: -119.923 Base-Backbone interact. energy: -0.731 local terms energy: -116.927631 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -311.192175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.192175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.192175 (E_RNA) where: Base-Base interactions energy: -220.573 where: short stacking energy: -91.669 Base-Backbone interact. energy: -1.079 local terms energy: -89.539995 where: bonds (distance) C4'-P energy: -16.994 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -22.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -263.045871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.045871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.045871 (E_RNA) where: Base-Base interactions energy: -164.934 where: short stacking energy: -70.624 Base-Backbone interact. energy: -0.421 local terms energy: -97.690326 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -10.421 tors. eta vs tors. theta energy: -18.453 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: 10 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -167.779197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.779197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.779197 (E_RNA) where: Base-Base interactions energy: -81.410 where: short stacking energy: -51.388 Base-Backbone interact. energy: 2.272 local terms energy: -88.640786 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -4.914 tors. eta vs tors. theta energy: -8.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -126.459482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.459482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.459482 (E_RNA) where: Base-Base interactions energy: -52.424 where: short stacking energy: -41.055 Base-Backbone interact. energy: 0.443 local terms energy: -74.478158 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -1.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -123.308805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.308805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.308805 (E_RNA) where: Base-Base interactions energy: -57.923 where: short stacking energy: -46.823 Base-Backbone interact. energy: -0.200 local terms energy: -65.186717 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -8.887 tors. eta vs tors. theta energy: 1.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -126.150946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.150946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.150946 (E_RNA) where: Base-Base interactions energy: -51.732 where: short stacking energy: -41.929 Base-Backbone interact. energy: -0.124 local terms energy: -74.295169 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -15.794 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -5.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -393.288031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.288031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.288031 (E_RNA) where: Base-Base interactions energy: -264.035 where: short stacking energy: -116.004 Base-Backbone interact. energy: -0.006 local terms energy: -129.247640 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -34.780 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: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -382.637212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.637212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.637212 (E_RNA) where: Base-Base interactions energy: -262.559 where: short stacking energy: -119.711 Base-Backbone interact. energy: -0.087 local terms energy: -119.990331 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -389.916365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.916365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.916365 (E_RNA) where: Base-Base interactions energy: -268.545 where: short stacking energy: -120.912 Base-Backbone interact. energy: -0.005 local terms energy: -121.366677 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -380.442163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.442163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.442163 (E_RNA) where: Base-Base interactions energy: -260.761 where: short stacking energy: -114.730 Base-Backbone interact. energy: -0.058 local terms energy: -119.622943 where: bonds (distance) C4'-P energy: -19.698 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -36.708 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: 5, replica: 5 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -318.123431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.123431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.123431 (E_RNA) where: Base-Base interactions energy: -221.627 where: short stacking energy: -79.985 Base-Backbone interact. energy: 1.503 local terms energy: -97.999788 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -14.024 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -25.511 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: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -277.905702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.905702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.905702 (E_RNA) where: Base-Base interactions energy: -176.049 where: short stacking energy: -84.308 Base-Backbone interact. energy: -0.506 local terms energy: -101.350368 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -11.631 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -178.517161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.517161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.517161 (E_RNA) where: Base-Base interactions energy: -86.838 where: short stacking energy: -53.237 Base-Backbone interact. energy: -0.207 local terms energy: -91.472516 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -10.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -122.954468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.954468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.954468 (E_RNA) where: Base-Base interactions energy: -50.120 where: short stacking energy: -43.381 Base-Backbone interact. energy: -0.389 local terms energy: -72.445964 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -4.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -117.919438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.919438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.919438 (E_RNA) where: Base-Base interactions energy: -46.374 where: short stacking energy: -46.519 Base-Backbone interact. energy: -0.798 local terms energy: -70.747040 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -5.515 tors. eta vs tors. theta energy: -9.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -96.442617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.442617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.442617 (E_RNA) where: Base-Base interactions energy: -28.213 where: short stacking energy: -26.024 Base-Backbone interact. energy: 1.168 local terms energy: -69.396943 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -0.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -395.717056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.717056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.717056 (E_RNA) where: Base-Base interactions energy: -266.652 where: short stacking energy: -124.245 Base-Backbone interact. energy: 0.091 local terms energy: -129.155476 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.593 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: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -383.587672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.587672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.587672 (E_RNA) where: Base-Base interactions energy: -259.907 where: short stacking energy: -117.075 Base-Backbone interact. energy: -0.172 local terms energy: -123.509232 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -32.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -379.746263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.746263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.746263 (E_RNA) where: Base-Base interactions energy: -263.225 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.018 local terms energy: -116.502832 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -37.495 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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -377.133784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.133784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.133784 (E_RNA) where: Base-Base interactions energy: -256.816 where: short stacking energy: -116.468 Base-Backbone interact. energy: -0.271 local terms energy: -120.046465 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -37.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -317.918713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.918713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.918713 (E_RNA) where: Base-Base interactions energy: -226.187 where: short stacking energy: -89.852 Base-Backbone interact. energy: 0.373 local terms energy: -92.104653 where: bonds (distance) C4'-P energy: -14.914 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -16.379 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: 6, replica: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -284.962350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.962350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.962350 (E_RNA) where: Base-Base interactions energy: -188.377 where: short stacking energy: -88.170 Base-Backbone interact. energy: -1.103 local terms energy: -95.481997 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -17.987 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -26.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -202.224214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.224214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.224214 (E_RNA) where: Base-Base interactions energy: -118.783 where: short stacking energy: -51.708 Base-Backbone interact. energy: -0.014 local terms energy: -83.427558 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -10.527 tors. eta vs tors. theta energy: -12.943 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: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -122.569149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.569149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.569149 (E_RNA) where: Base-Base interactions energy: -40.384 where: short stacking energy: -36.826 Base-Backbone interact. energy: -0.496 local terms energy: -81.688511 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -18.889 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -6.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -115.163515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.163515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.163515 (E_RNA) where: Base-Base interactions energy: -41.191 where: short stacking energy: -39.602 Base-Backbone interact. energy: 0.624 local terms energy: -74.596027 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -12.395 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: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -107.445011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.445011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.445011 (E_RNA) where: Base-Base interactions energy: -36.792 where: short stacking energy: -24.014 Base-Backbone interact. energy: 0.523 local terms energy: -71.175872 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -13.945 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -2.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -398.686902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.686902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.686902 (E_RNA) where: Base-Base interactions energy: -262.995 where: short stacking energy: -116.050 Base-Backbone interact. energy: -0.152 local terms energy: -135.539929 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -38.119 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: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -399.644704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.644704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.644704 (E_RNA) where: Base-Base interactions energy: -268.417 where: short stacking energy: -121.562 Base-Backbone interact. energy: -0.590 local terms energy: -130.637493 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -375.905811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.905811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.905811 (E_RNA) where: Base-Base interactions energy: -257.091 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.348 local terms energy: -118.467198 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -34.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -375.488909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.488909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.488909 (E_RNA) where: Base-Base interactions energy: -267.039 where: short stacking energy: -120.770 Base-Backbone interact. energy: -1.484 local terms energy: -106.965661 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -15.952 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -12.580 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: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -328.940645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.940645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.940645 (E_RNA) where: Base-Base interactions energy: -214.692 where: short stacking energy: -92.661 Base-Backbone interact. energy: -0.203 local terms energy: -114.045524 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -28.562 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: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -280.739741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.739741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.739741 (E_RNA) where: Base-Base interactions energy: -178.740 where: short stacking energy: -87.219 Base-Backbone interact. energy: 0.901 local terms energy: -102.901212 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -17.942 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -183.797932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.797932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.797932 (E_RNA) where: Base-Base interactions energy: -99.874 where: short stacking energy: -46.826 Base-Backbone interact. energy: -0.196 local terms energy: -83.728291 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -118.492099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.492099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.492099 (E_RNA) where: Base-Base interactions energy: -41.666 where: short stacking energy: -38.926 Base-Backbone interact. energy: 1.695 local terms energy: -78.521799 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -15.427 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -8.391 tors. eta vs tors. theta energy: -11.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -108.454326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.454326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.454326 (E_RNA) where: Base-Base interactions energy: -42.189 where: short stacking energy: -29.477 Base-Backbone interact. energy: -0.430 local terms energy: -65.835092 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -6.506 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: 2.426 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: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -100.468518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.468518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.468518 (E_RNA) where: Base-Base interactions energy: -46.547 where: short stacking energy: -20.577 Base-Backbone interact. energy: -0.458 local terms energy: -53.463377 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -11.902 flat angles P-C4'-P energy: -9.816 tors. eta vs tors. theta energy: 3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -393.528566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.528566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.528566 (E_RNA) where: Base-Base interactions energy: -267.733 where: short stacking energy: -113.700 Base-Backbone interact. energy: -1.381 local terms energy: -124.414725 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -21.030 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: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -387.327999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.327999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.327999 (E_RNA) where: Base-Base interactions energy: -270.430 where: short stacking energy: -116.241 Base-Backbone interact. energy: -0.151 local terms energy: -116.746816 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -17.037 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -379.289553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.289553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.289553 (E_RNA) where: Base-Base interactions energy: -252.645 where: short stacking energy: -117.156 Base-Backbone interact. energy: -0.372 local terms energy: -126.271856 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -19.857 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: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -368.209185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.209185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.209185 (E_RNA) where: Base-Base interactions energy: -247.892 where: short stacking energy: -115.640 Base-Backbone interact. energy: -0.622 local terms energy: -119.694776 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -23.076 flat angles P-C4'-P energy: -17.321 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: 5, replica: 5 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -328.843313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.843313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.843313 (E_RNA) where: Base-Base interactions energy: -224.589 where: short stacking energy: -96.507 Base-Backbone interact. energy: -0.404 local terms energy: -103.850737 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -31.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -291.029130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.029130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.029130 (E_RNA) where: Base-Base interactions energy: -194.908 where: short stacking energy: -106.763 Base-Backbone interact. energy: 0.961 local terms energy: -97.082389 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -189.016592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.016592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.016592 (E_RNA) where: Base-Base interactions energy: -103.261 where: short stacking energy: -47.119 Base-Backbone interact. energy: -0.477 local terms energy: -85.277926 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -119.313829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.313829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.313829 (E_RNA) where: Base-Base interactions energy: -32.788 where: short stacking energy: -32.788 Base-Backbone interact. energy: -0.039 local terms energy: -86.486865 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -8.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -121.049097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.049097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.049097 (E_RNA) where: Base-Base interactions energy: -45.174 where: short stacking energy: -40.907 Base-Backbone interact. energy: -0.321 local terms energy: -75.554564 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -15.038 flat angles P-C4'-P energy: -12.962 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: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -99.953486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.953486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.953486 (E_RNA) where: Base-Base interactions energy: -39.238 where: short stacking energy: -30.639 Base-Backbone interact. energy: 0.307 local terms energy: -61.022750 where: bonds (distance) C4'-P energy: -16.927 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -18.877 flat angles P-C4'-P energy: -11.420 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: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -396.888387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.888387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.888387 (E_RNA) where: Base-Base interactions energy: -265.900 where: short stacking energy: -122.789 Base-Backbone interact. energy: -0.022 local terms energy: -130.966498 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -20.562 flat angles P-C4'-P energy: -23.399 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -379.641139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.641139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.641139 (E_RNA) where: Base-Base interactions energy: -256.926 where: short stacking energy: -114.875 Base-Backbone interact. energy: -0.003 local terms energy: -122.712275 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -17.779 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: 9 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -380.358648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.358648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.358648 (E_RNA) where: Base-Base interactions energy: -255.041 where: short stacking energy: -115.796 Base-Backbone interact. energy: -0.135 local terms energy: -125.183363 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -16.807 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: 4, replica: 2 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -375.256527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.256527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.256527 (E_RNA) where: Base-Base interactions energy: -256.415 where: short stacking energy: -107.924 Base-Backbone interact. energy: -0.299 local terms energy: -118.542710 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -12.841 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: 5, replica: 5 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -332.227657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.227657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.227657 (E_RNA) where: Base-Base interactions energy: -221.624 where: short stacking energy: -99.486 Base-Backbone interact. energy: -0.228 local terms energy: -110.375494 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -14.416 tors. eta vs tors. theta energy: -35.860 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: 6 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -305.083309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.083309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.083309 (E_RNA) where: Base-Base interactions energy: -191.795 where: short stacking energy: -84.898 Base-Backbone interact. energy: -0.110 local terms energy: -113.178862 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -30.570 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: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -137.105318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.105318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.105318 (E_RNA) where: Base-Base interactions energy: -58.860 where: short stacking energy: -52.573 Base-Backbone interact. energy: -0.365 local terms energy: -77.880711 where: bonds (distance) C4'-P energy: -14.246 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: -8.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -203.788137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.788137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.788137 (E_RNA) where: Base-Base interactions energy: -123.715 where: short stacking energy: -64.156 Base-Backbone interact. energy: -0.252 local terms energy: -79.820872 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -13.406 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: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -119.346400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.346400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.346400 (E_RNA) where: Base-Base interactions energy: -45.032 where: short stacking energy: -33.667 Base-Backbone interact. energy: -0.860 local terms energy: -73.454508 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -15.331 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -7.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -105.474557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.474557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.474557 (E_RNA) where: Base-Base interactions energy: -34.383 where: short stacking energy: -33.351 Base-Backbone interact. energy: -0.060 local terms energy: -71.031101 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -2.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -407.273463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.273463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.273463 (E_RNA) where: Base-Base interactions energy: -271.438 where: short stacking energy: -122.770 Base-Backbone interact. energy: -0.375 local terms energy: -135.460821 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -387.785097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.785097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.785097 (E_RNA) where: Base-Base interactions energy: -264.203 where: short stacking energy: -123.653 Base-Backbone interact. energy: -0.639 local terms energy: -122.943575 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -34.412 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: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -375.272628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.272628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.272628 (E_RNA) where: Base-Base interactions energy: -253.436 where: short stacking energy: -115.602 Base-Backbone interact. energy: -0.006 local terms energy: -121.830176 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -18.126 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: 4, replica: 2 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -375.605886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.605886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.605886 (E_RNA) where: Base-Base interactions energy: -256.983 where: short stacking energy: -114.280 Base-Backbone interact. energy: 0.127 local terms energy: -118.749521 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -33.642 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: 5 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -332.719280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.719280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.719280 (E_RNA) where: Base-Base interactions energy: -221.852 where: short stacking energy: -98.294 Base-Backbone interact. energy: -0.113 local terms energy: -110.754193 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -32.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -270.408150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.408150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.408150 (E_RNA) where: Base-Base interactions energy: -170.330 where: short stacking energy: -83.476 Base-Backbone interact. energy: -0.056 local terms energy: -100.021949 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -13.423 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -127.978174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.978174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.978174 (E_RNA) where: Base-Base interactions energy: -43.769 where: short stacking energy: -43.769 Base-Backbone interact. energy: -0.293 local terms energy: -83.916165 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -13.585 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -7.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -221.530468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.530468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.530468 (E_RNA) where: Base-Base interactions energy: -139.364 where: short stacking energy: -44.691 Base-Backbone interact. energy: -0.917 local terms energy: -81.249282 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -16.586 flat angles C4'-P-C4' energy: -15.599 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -14.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -113.730495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.730495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.730495 (E_RNA) where: Base-Base interactions energy: -47.436 where: short stacking energy: -37.242 Base-Backbone interact. energy: -0.192 local terms energy: -66.102661 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: 3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -107.252113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.252113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.252113 (E_RNA) where: Base-Base interactions energy: -36.311 where: short stacking energy: -36.311 Base-Backbone interact. energy: -0.080 local terms energy: -70.861204 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -2.375 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: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -387.688509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.688509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.688509 (E_RNA) where: Base-Base interactions energy: -250.208 where: short stacking energy: -116.822 Base-Backbone interact. energy: -0.005 local terms energy: -137.475152 where: bonds (distance) C4'-P energy: -25.985 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -38.411 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: 2, replica: 9 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -383.169407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.169407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.169407 (E_RNA) where: Base-Base interactions energy: -256.085 where: short stacking energy: -115.279 Base-Backbone interact. energy: -0.240 local terms energy: -126.844193 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -25.403 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -367.246492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.246492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.246492 (E_RNA) where: Base-Base interactions energy: -251.435 where: short stacking energy: -104.046 Base-Backbone interact. energy: -0.063 local terms energy: -115.748665 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -30.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -363.233826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.233826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.233826 (E_RNA) where: Base-Base interactions energy: -251.814 where: short stacking energy: -113.497 Base-Backbone interact. energy: -0.003 local terms energy: -111.416350 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -30.416 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -326.331778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.331778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.331778 (E_RNA) where: Base-Base interactions energy: -227.474 where: short stacking energy: -99.288 Base-Backbone interact. energy: -0.179 local terms energy: -98.678616 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -18.923 flat angles C4'-P-C4' energy: -16.882 flat angles P-C4'-P energy: -14.373 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: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -285.215927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.215927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.215927 (E_RNA) where: Base-Base interactions energy: -188.821 where: short stacking energy: -82.496 Base-Backbone interact. energy: -1.299 local terms energy: -95.095786 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -21.491 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -21.316 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: 7, replica: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -260.232779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.232779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.232779 (E_RNA) where: Base-Base interactions energy: -165.169 where: short stacking energy: -67.098 Base-Backbone interact. energy: -0.637 local terms energy: -94.427215 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -16.177 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -123.144314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.144314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.144314 (E_RNA) where: Base-Base interactions energy: -52.872 where: short stacking energy: -48.297 Base-Backbone interact. energy: 0.197 local terms energy: -70.469160 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -15.749 flat angles P-C4'-P energy: -13.150 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: 9, replica: 8 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -123.386858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.386858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.386858 (E_RNA) where: Base-Base interactions energy: -52.372 where: short stacking energy: -41.486 Base-Backbone interact. energy: -0.140 local terms energy: -70.874950 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -8.387 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: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -115.784222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.784222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.784222 (E_RNA) where: Base-Base interactions energy: -49.448 where: short stacking energy: -32.677 Base-Backbone interact. energy: 0.913 local terms energy: -67.248642 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -18.612 flat angles P-C4'-P energy: -5.853 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -380.377887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.377887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.377887 (E_RNA) where: Base-Base interactions energy: -261.413 where: short stacking energy: -111.408 Base-Backbone interact. energy: -0.294 local terms energy: -118.670784 where: bonds (distance) C4'-P energy: -17.905 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -378.107844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.107844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.107844 (E_RNA) where: Base-Base interactions energy: -252.257 where: short stacking energy: -112.123 Base-Backbone interact. energy: -0.024 local terms energy: -125.826388 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -364.116879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.116879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.116879 (E_RNA) where: Base-Base interactions energy: -245.449 where: short stacking energy: -105.980 Base-Backbone interact. energy: -0.026 local terms energy: -118.641605 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -17.492 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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -357.117984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.117984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.117984 (E_RNA) where: Base-Base interactions energy: -248.190 where: short stacking energy: -93.774 Base-Backbone interact. energy: -0.245 local terms energy: -108.682346 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -361.874376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.874376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.874376 (E_RNA) where: Base-Base interactions energy: -245.946 where: short stacking energy: -110.202 Base-Backbone interact. energy: -1.332 local terms energy: -114.595939 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -28.271 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: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -272.652521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.652521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.652521 (E_RNA) where: Base-Base interactions energy: -173.099 where: short stacking energy: -79.316 Base-Backbone interact. energy: -1.595 local terms energy: -97.958641 where: bonds (distance) C4'-P energy: -15.171 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -20.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -279.242904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.242904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.242904 (E_RNA) where: Base-Base interactions energy: -181.171 where: short stacking energy: -78.965 Base-Backbone interact. energy: -0.113 local terms energy: -97.959324 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -18.401 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -23.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -120.063567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.063567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.063567 (E_RNA) where: Base-Base interactions energy: -50.073 where: short stacking energy: -43.401 Base-Backbone interact. energy: -0.157 local terms energy: -69.834080 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -16.241 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -3.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -129.104044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.104044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.104044 (E_RNA) where: Base-Base interactions energy: -50.730 where: short stacking energy: -41.031 Base-Backbone interact. energy: -0.309 local terms energy: -78.064943 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -13.656 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: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -106.775582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.775582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.775582 (E_RNA) where: Base-Base interactions energy: -43.052 where: short stacking energy: -43.052 Base-Backbone interact. energy: -0.274 local terms energy: -63.449858 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -9.021 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -5.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -389.008306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.008306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.008306 (E_RNA) where: Base-Base interactions energy: -270.951 where: short stacking energy: -119.601 Base-Backbone interact. energy: -0.060 local terms energy: -117.997464 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -33.546 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: 262 Temperature: 0.950000 Total energy: -393.714695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.714695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.714695 (E_RNA) where: Base-Base interactions energy: -268.018 where: short stacking energy: -121.575 Base-Backbone interact. energy: -0.029 local terms energy: -125.668607 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -344.775115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.775115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.775115 (E_RNA) where: Base-Base interactions energy: -235.111 where: short stacking energy: -85.726 Base-Backbone interact. energy: -0.089 local terms energy: -109.575183 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -26.518 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: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -355.620362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.620362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.620362 (E_RNA) where: Base-Base interactions energy: -242.488 where: short stacking energy: -111.969 Base-Backbone interact. energy: -0.252 local terms energy: -112.880613 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -31.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -362.670955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.670955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.670955 (E_RNA) where: Base-Base interactions energy: -241.780 where: short stacking energy: -99.150 Base-Backbone interact. energy: -0.048 local terms energy: -120.842267 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -19.692 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: 10 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -270.011278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.011278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.011278 (E_RNA) where: Base-Base interactions energy: -173.409 where: short stacking energy: -84.610 Base-Backbone interact. energy: -1.540 local terms energy: -95.062836 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -21.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -250.442398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.442398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.442398 (E_RNA) where: Base-Base interactions energy: -161.530 where: short stacking energy: -75.965 Base-Backbone interact. energy: -0.125 local terms energy: -88.786844 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -16.618 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: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -123.666711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.666711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.666711 (E_RNA) where: Base-Base interactions energy: -43.511 where: short stacking energy: -39.624 Base-Backbone interact. energy: -0.183 local terms energy: -79.973273 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -21.057 flat angles C4'-P-C4' energy: -14.423 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -123.162143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.162143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.162143 (E_RNA) where: Base-Base interactions energy: -46.257 where: short stacking energy: -40.017 Base-Backbone interact. energy: 0.147 local terms energy: -77.051883 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -13.271 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: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -102.335821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.335821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.335821 (E_RNA) where: Base-Base interactions energy: -27.451 where: short stacking energy: -26.397 Base-Backbone interact. energy: -0.056 local terms energy: -74.829456 where: bonds (distance) C4'-P energy: -15.008 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: 3.935 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: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -395.700496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.700496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.700496 (E_RNA) where: Base-Base interactions energy: -266.915 where: short stacking energy: -119.062 Base-Backbone interact. energy: -0.891 local terms energy: -127.894462 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -20.955 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: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -395.720160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.720160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.720160 (E_RNA) where: Base-Base interactions energy: -263.905 where: short stacking energy: -126.706 Base-Backbone interact. energy: -1.354 local terms energy: -130.461344 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -342.877304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.877304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.877304 (E_RNA) where: Base-Base interactions energy: -233.885 where: short stacking energy: -94.048 Base-Backbone interact. energy: -0.173 local terms energy: -108.819649 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -22.880 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -369.929703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.929703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.929703 (E_RNA) where: Base-Base interactions energy: -253.974 where: short stacking energy: -112.592 Base-Backbone interact. energy: -0.241 local terms energy: -115.714971 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -17.883 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -18.207 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: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -351.051127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.051127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.051127 (E_RNA) where: Base-Base interactions energy: -246.059 where: short stacking energy: -101.280 Base-Backbone interact. energy: -0.041 local terms energy: -104.950803 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -242.713871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.713871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.713871 (E_RNA) where: Base-Base interactions energy: -159.185 where: short stacking energy: -73.946 Base-Backbone interact. energy: -0.487 local terms energy: -83.042212 where: bonds (distance) C4'-P energy: -15.770 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -13.691 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -246.307752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.307752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.307752 (E_RNA) where: Base-Base interactions energy: -158.001 where: short stacking energy: -77.361 Base-Backbone interact. energy: -0.164 local terms energy: -88.142003 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.761 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -16.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -123.139389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.139389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.139389 (E_RNA) where: Base-Base interactions energy: -52.599 where: short stacking energy: -30.484 Base-Backbone interact. energy: -0.099 local terms energy: -70.441816 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -4.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -117.292206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.292206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.292206 (E_RNA) where: Base-Base interactions energy: -32.059 where: short stacking energy: -30.267 Base-Backbone interact. energy: -0.265 local terms energy: -84.968569 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -2.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -105.437145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.437145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.437145 (E_RNA) where: Base-Base interactions energy: -30.906 where: short stacking energy: -30.399 Base-Backbone interact. energy: -0.103 local terms energy: -74.428025 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -17.330 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -3.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -393.563669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.563669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.563669 (E_RNA) where: Base-Base interactions energy: -263.468 where: short stacking energy: -120.535 Base-Backbone interact. energy: -0.472 local terms energy: -129.622869 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -37.692 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -387.518287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.518287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.518287 (E_RNA) where: Base-Base interactions energy: -269.012 where: short stacking energy: -119.308 Base-Backbone interact. energy: -0.055 local terms energy: -118.451361 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -382.631615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.631615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.631615 (E_RNA) where: Base-Base interactions energy: -261.946 where: short stacking energy: -118.824 Base-Backbone interact. energy: -0.006 local terms energy: -120.679715 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -37.348 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: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -338.703176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.703176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.703176 (E_RNA) where: Base-Base interactions energy: -224.545 where: short stacking energy: -95.444 Base-Backbone interact. energy: -0.087 local terms energy: -114.071675 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -30.563 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -359.348100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.348100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.348100 (E_RNA) where: Base-Base interactions energy: -247.337 where: short stacking energy: -103.433 Base-Backbone interact. energy: -0.089 local terms energy: -111.921620 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -31.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -283.608954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.608954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.608954 (E_RNA) where: Base-Base interactions energy: -181.045 where: short stacking energy: -84.380 Base-Backbone interact. energy: -1.271 local terms energy: -101.292676 where: bonds (distance) C4'-P energy: -12.374 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -27.928 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: 10 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -249.438427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.438427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.438427 (E_RNA) where: Base-Base interactions energy: -155.909 where: short stacking energy: -73.272 Base-Backbone interact. energy: -0.079 local terms energy: -93.449916 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -15.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -113.580829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.580829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.580829 (E_RNA) where: Base-Base interactions energy: -37.177 where: short stacking energy: -26.731 Base-Backbone interact. energy: -0.183 local terms energy: -76.220727 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -14.403 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: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -120.411324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.411324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.411324 (E_RNA) where: Base-Base interactions energy: -41.127 where: short stacking energy: -39.763 Base-Backbone interact. energy: -0.332 local terms energy: -78.951886 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -3.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -104.843073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.843073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.843073 (E_RNA) where: Base-Base interactions energy: -35.401 where: short stacking energy: -31.631 Base-Backbone interact. energy: -0.263 local terms energy: -69.178879 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: 3.570 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: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -397.321653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.321653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.321653 (E_RNA) where: Base-Base interactions energy: -269.061 where: short stacking energy: -116.747 Base-Backbone interact. energy: -0.468 local terms energy: -127.792187 where: bonds (distance) C4'-P energy: -26.248 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -17.865 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: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -387.565928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.565928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.565928 (E_RNA) where: Base-Base interactions energy: -270.229 where: short stacking energy: -115.248 Base-Backbone interact. energy: -0.041 local terms energy: -117.295683 where: bonds (distance) C4'-P energy: -13.110 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -35.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -375.598489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.598489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.598489 (E_RNA) where: Base-Base interactions energy: -258.349 where: short stacking energy: -107.567 Base-Backbone interact. energy: -0.284 local terms energy: -116.965544 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -364.767911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.767911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.767911 (E_RNA) where: Base-Base interactions energy: -249.501 where: short stacking energy: -109.639 Base-Backbone interact. energy: 0.095 local terms energy: -115.361633 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -32.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -336.487400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.487400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.487400 (E_RNA) where: Base-Base interactions energy: -241.468 where: short stacking energy: -99.666 Base-Backbone interact. energy: -0.254 local terms energy: -94.765891 where: bonds (distance) C4'-P energy: -16.402 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -10.380 tors. eta vs tors. theta energy: -28.518 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: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -257.622180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.622180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.622180 (E_RNA) where: Base-Base interactions energy: -170.737 where: short stacking energy: -79.281 Base-Backbone interact. energy: 0.815 local terms energy: -87.700387 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -18.514 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -17.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -270.453951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.453951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.453951 (E_RNA) where: Base-Base interactions energy: -177.440 where: short stacking energy: -82.921 Base-Backbone interact. energy: -0.127 local terms energy: -92.886210 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -21.846 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: 8 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -128.426729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.426729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.426729 (E_RNA) where: Base-Base interactions energy: -49.705 where: short stacking energy: -40.968 Base-Backbone interact. energy: -0.368 local terms energy: -78.353297 where: bonds (distance) C4'-P energy: -15.072 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -5.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -111.366422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.366422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.366422 (E_RNA) where: Base-Base interactions energy: -37.480 where: short stacking energy: -18.603 Base-Backbone interact. energy: 1.108 local terms energy: -74.994170 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: 0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -106.068391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.068391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.068391 (E_RNA) where: Base-Base interactions energy: -29.428 where: short stacking energy: -26.753 Base-Backbone interact. energy: -0.209 local terms energy: -76.431762 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -0.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -391.901741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.901741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.901741 (E_RNA) where: Base-Base interactions energy: -267.715 where: short stacking energy: -120.875 Base-Backbone interact. energy: -0.002 local terms energy: -124.185161 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -36.879 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: 266 Temperature: 0.950000 Total energy: -377.876010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.876010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.876010 (E_RNA) where: Base-Base interactions energy: -255.216 where: short stacking energy: -119.431 Base-Backbone interact. energy: -0.228 local terms energy: -122.431167 where: bonds (distance) C4'-P energy: -14.689 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -36.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -369.727298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.727298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.727298 (E_RNA) where: Base-Base interactions energy: -252.818 where: short stacking energy: -112.745 Base-Backbone interact. energy: -0.001 local terms energy: -116.908312 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -19.121 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -381.039236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.039236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.039236 (E_RNA) where: Base-Base interactions energy: -253.481 where: short stacking energy: -114.594 Base-Backbone interact. energy: 0.974 local terms energy: -128.532033 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -40.021 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: 10 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -245.513540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.513540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.513540 (E_RNA) where: Base-Base interactions energy: -139.595 where: short stacking energy: -60.713 Base-Backbone interact. energy: 0.154 local terms energy: -106.073256 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -17.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -320.334928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.334928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.334928 (E_RNA) where: Base-Base interactions energy: -221.512 where: short stacking energy: -92.907 Base-Backbone interact. energy: 0.541 local terms energy: -99.364353 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -14.211 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -28.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -272.964569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.964569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.964569 (E_RNA) where: Base-Base interactions energy: -172.274 where: short stacking energy: -78.799 Base-Backbone interact. energy: -0.025 local terms energy: -100.665168 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -10.554 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: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -128.721547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.721547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.721547 (E_RNA) where: Base-Base interactions energy: -60.638 where: short stacking energy: -41.543 Base-Backbone interact. energy: -0.504 local terms energy: -67.579612 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -3.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -125.776976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.776976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.776976 (E_RNA) where: Base-Base interactions energy: -48.516 where: short stacking energy: -43.616 Base-Backbone interact. energy: -0.224 local terms energy: -77.037279 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -10.128 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -6.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -109.327827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.327827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.327827 (E_RNA) where: Base-Base interactions energy: -32.918 where: short stacking energy: -27.773 Base-Backbone interact. energy: -0.825 local terms energy: -75.585367 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -18.307 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -2.308 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: 1, replica: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -389.616195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.616195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.616195 (E_RNA) where: Base-Base interactions energy: -267.796 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.156 local terms energy: -121.664333 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -36.147 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: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -383.332774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.332774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.332774 (E_RNA) where: Base-Base interactions energy: -256.772 where: short stacking energy: -117.099 Base-Backbone interact. energy: -0.070 local terms energy: -126.490016 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -382.132601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.132601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.132601 (E_RNA) where: Base-Base interactions energy: -257.772 where: short stacking energy: -121.281 Base-Backbone interact. energy: -0.414 local terms energy: -123.946870 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -370.015669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.015669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.015669 (E_RNA) where: Base-Base interactions energy: -251.248 where: short stacking energy: -113.106 Base-Backbone interact. energy: -0.017 local terms energy: -118.750397 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -36.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -251.257898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.257898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.257898 (E_RNA) where: Base-Base interactions energy: -166.689 where: short stacking energy: -71.984 Base-Backbone interact. energy: 0.889 local terms energy: -85.458321 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -14.944 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -10.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -322.573981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.573981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.573981 (E_RNA) where: Base-Base interactions energy: -223.111 where: short stacking energy: -87.649 Base-Backbone interact. energy: -0.731 local terms energy: -98.731706 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -20.142 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -22.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -260.080329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.080329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.080329 (E_RNA) where: Base-Base interactions energy: -161.838 where: short stacking energy: -71.802 Base-Backbone interact. energy: -0.946 local terms energy: -97.296616 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -17.028 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -120.383386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.383386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.383386 (E_RNA) where: Base-Base interactions energy: -45.333 where: short stacking energy: -37.279 Base-Backbone interact. energy: -0.130 local terms energy: -74.920003 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: 0.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -123.688415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.688415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.688415 (E_RNA) where: Base-Base interactions energy: -49.718 where: short stacking energy: -30.017 Base-Backbone interact. energy: -0.194 local terms energy: -73.776756 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -15.281 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -6.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -105.853208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.853208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.853208 (E_RNA) where: Base-Base interactions energy: -46.195 where: short stacking energy: -31.555 Base-Backbone interact. energy: -0.193 local terms energy: -59.464849 where: bonds (distance) C4'-P energy: -13.590 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: 0.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -393.546101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.546101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.546101 (E_RNA) where: Base-Base interactions energy: -270.602 where: short stacking energy: -118.327 Base-Backbone interact. energy: -0.001 local terms energy: -122.943390 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -36.857 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: 3 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -384.914572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.914572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.914572 (E_RNA) where: Base-Base interactions energy: -263.617 where: short stacking energy: -110.582 Base-Backbone interact. energy: -2.326 local terms energy: -118.970686 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -30.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -381.705555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.705555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.705555 (E_RNA) where: Base-Base interactions energy: -263.683 where: short stacking energy: -114.604 Base-Backbone interact. energy: -0.030 local terms energy: -117.992822 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -366.406456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.406456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.406456 (E_RNA) where: Base-Base interactions energy: -248.650 where: short stacking energy: -114.112 Base-Backbone interact. energy: -0.001 local terms energy: -117.755928 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -343.570071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.570071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.570071 (E_RNA) where: Base-Base interactions energy: -240.364 where: short stacking energy: -91.274 Base-Backbone interact. energy: -0.651 local terms energy: -102.555162 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -25.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -232.748436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.748436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.748436 (E_RNA) where: Base-Base interactions energy: -139.470 where: short stacking energy: -63.062 Base-Backbone interact. energy: -0.232 local terms energy: -93.046023 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -20.350 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -15.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -246.255180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.255180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.255180 (E_RNA) where: Base-Base interactions energy: -153.420 where: short stacking energy: -68.159 Base-Backbone interact. energy: -0.514 local terms energy: -92.320330 where: bonds (distance) C4'-P energy: -15.817 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -3.885 tors. eta vs tors. theta energy: -25.762 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: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -134.334120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.334120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.334120 (E_RNA) where: Base-Base interactions energy: -60.434 where: short stacking energy: -46.576 Base-Backbone interact. energy: 0.811 local terms energy: -74.711385 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -14.238 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -8.807 tors. eta vs tors. theta energy: -5.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -113.314312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.314312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.314312 (E_RNA) where: Base-Base interactions energy: -40.439 where: short stacking energy: -38.527 Base-Backbone interact. energy: -1.106 local terms energy: -71.769200 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -16.125 flat angles C4'-P-C4' energy: -19.843 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -5.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -103.838867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.838867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.838867 (E_RNA) where: Base-Base interactions energy: -41.672 where: short stacking energy: -37.826 Base-Backbone interact. energy: -0.345 local terms energy: -61.821682 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -13.864 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -12.893 tors. eta vs tors. theta energy: 5.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -392.596896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.596896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.596896 (E_RNA) where: Base-Base interactions energy: -267.704 where: short stacking energy: -124.585 Base-Backbone interact. energy: -2.099 local terms energy: -122.793357 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -37.776 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: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -392.578201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.578201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.578201 (E_RNA) where: Base-Base interactions energy: -260.831 where: short stacking energy: -117.874 Base-Backbone interact. energy: -0.614 local terms energy: -131.133336 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -19.726 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: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -378.137360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.137360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.137360 (E_RNA) where: Base-Base interactions energy: -259.078 where: short stacking energy: -109.859 Base-Backbone interact. energy: -0.004 local terms energy: -119.056039 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -21.789 flat angles P-C4'-P energy: -17.593 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: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -349.176161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.176161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.176161 (E_RNA) where: Base-Base interactions energy: -242.888 where: short stacking energy: -97.436 Base-Backbone interact. energy: 0.003 local terms energy: -106.290965 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -10.518 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: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -353.488073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.488073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.488073 (E_RNA) where: Base-Base interactions energy: -242.211 where: short stacking energy: -107.632 Base-Backbone interact. energy: -0.020 local terms energy: -111.256691 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -27.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -274.563347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.563347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.563347 (E_RNA) where: Base-Base interactions energy: -167.444 where: short stacking energy: -81.621 Base-Backbone interact. energy: -0.915 local terms energy: -106.204227 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -26.517 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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -272.683663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.683663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.683663 (E_RNA) where: Base-Base interactions energy: -172.053 where: short stacking energy: -86.194 Base-Backbone interact. energy: -0.598 local terms energy: -100.032608 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -23.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -134.151792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.151792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.151792 (E_RNA) where: Base-Base interactions energy: -65.955 where: short stacking energy: -31.868 Base-Backbone interact. energy: -0.156 local terms energy: -68.041103 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -16.881 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: 0.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -116.461807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.461807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.461807 (E_RNA) where: Base-Base interactions energy: -42.008 where: short stacking energy: -35.869 Base-Backbone interact. energy: -0.651 local terms energy: -73.803146 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -15.713 flat angles P-C4'-P energy: -16.896 tors. eta vs tors. theta energy: -1.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -110.777342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.777342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.777342 (E_RNA) where: Base-Base interactions energy: -45.191 where: short stacking energy: -32.737 Base-Backbone interact. energy: -0.494 local terms energy: -65.092327 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -11.200 tors. eta vs tors. theta energy: 2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -397.276019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.276019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.276019 (E_RNA) where: Base-Base interactions energy: -277.404 where: short stacking energy: -129.632 Base-Backbone interact. energy: -0.577 local terms energy: -119.295952 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -23.412 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -381.988577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.988577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.988577 (E_RNA) where: Base-Base interactions energy: -259.194 where: short stacking energy: -117.159 Base-Backbone interact. energy: 0.682 local terms energy: -123.476325 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -33.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -368.957574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.957574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.957574 (E_RNA) where: Base-Base interactions energy: -248.859 where: short stacking energy: -113.951 Base-Backbone interact. energy: 0.012 local terms energy: -120.110761 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -347.256210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.256210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.256210 (E_RNA) where: Base-Base interactions energy: -238.450 where: short stacking energy: -101.287 Base-Backbone interact. energy: 1.446 local terms energy: -110.252497 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -25.346 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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -353.059196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.059196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.059196 (E_RNA) where: Base-Base interactions energy: -250.801 where: short stacking energy: -108.774 Base-Backbone interact. energy: -0.765 local terms energy: -101.494052 where: bonds (distance) C4'-P energy: -7.785 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -16.449 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: 6, replica: 6 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -272.152538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.152538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.152538 (E_RNA) where: Base-Base interactions energy: -165.356 where: short stacking energy: -88.355 Base-Backbone interact. energy: -0.526 local terms energy: -106.269988 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: -23.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -240.082249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.082249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.082249 (E_RNA) where: Base-Base interactions energy: -151.203 where: short stacking energy: -69.273 Base-Backbone interact. energy: -0.331 local terms energy: -88.548138 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -10.568 tors. eta vs tors. theta energy: -13.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -129.395504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.395504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.395504 (E_RNA) where: Base-Base interactions energy: -45.665 where: short stacking energy: -37.851 Base-Backbone interact. energy: -0.525 local terms energy: -83.205855 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -21.666 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -2.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -110.901671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.901671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.901671 (E_RNA) where: Base-Base interactions energy: -34.743 where: short stacking energy: -33.881 Base-Backbone interact. energy: 4.109 local terms energy: -80.267381 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -8.883 tors. eta vs tors. theta energy: -6.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -109.192787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.192787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.192787 (E_RNA) where: Base-Base interactions energy: -41.805 where: short stacking energy: -30.260 Base-Backbone interact. energy: -1.478 local terms energy: -65.909021 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -17.608 flat angles P-C4'-P energy: -12.973 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: 1, replica: 3 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -380.172399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.172399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.172399 (E_RNA) where: Base-Base interactions energy: -262.237 where: short stacking energy: -115.451 Base-Backbone interact. energy: -0.040 local terms energy: -117.895437 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -33.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -386.873357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.873357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.873357 (E_RNA) where: Base-Base interactions energy: -261.337 where: short stacking energy: -118.182 Base-Backbone interact. energy: -1.767 local terms energy: -123.769068 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -36.046 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: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -378.347118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.347118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.347118 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -111.873 Base-Backbone interact. energy: -0.161 local terms energy: -121.610138 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -36.062 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: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -373.734558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.734558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.734558 (E_RNA) where: Base-Base interactions energy: -249.447 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.077 local terms energy: -124.210530 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -35.539 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: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -331.787789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.787789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.787789 (E_RNA) where: Base-Base interactions energy: -223.948 where: short stacking energy: -96.583 Base-Backbone interact. energy: -0.456 local terms energy: -107.384394 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -21.362 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -30.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -287.954315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.954315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.954315 (E_RNA) where: Base-Base interactions energy: -180.692 where: short stacking energy: -88.917 Base-Backbone interact. energy: 2.332 local terms energy: -109.594745 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -27.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -262.860183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.860183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.860183 (E_RNA) where: Base-Base interactions energy: -169.817 where: short stacking energy: -76.371 Base-Backbone interact. energy: -0.325 local terms energy: -92.717853 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -8.427 tors. eta vs tors. theta energy: -25.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -125.083099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.083099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.083099 (E_RNA) where: Base-Base interactions energy: -43.240 where: short stacking energy: -43.240 Base-Backbone interact. energy: 0.974 local terms energy: -82.817470 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -4.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -122.866984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.866984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.866984 (E_RNA) where: Base-Base interactions energy: -47.789 where: short stacking energy: -40.167 Base-Backbone interact. energy: -0.435 local terms energy: -74.642565 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -12.936 flat angles P-C4'-P energy: -14.363 tors. eta vs tors. theta energy: -9.754 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: 8 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -109.853639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.853639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.853639 (E_RNA) where: Base-Base interactions energy: -38.546 where: short stacking energy: -36.155 Base-Backbone interact. energy: -0.973 local terms energy: -70.335558 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -14.788 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -400.423072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.423072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.423072 (E_RNA) where: Base-Base interactions energy: -271.806 where: short stacking energy: -122.844 Base-Backbone interact. energy: -0.001 local terms energy: -128.615472 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -36.689 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: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -389.411011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.411011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.411011 (E_RNA) where: Base-Base interactions energy: -262.037 where: short stacking energy: -119.363 Base-Backbone interact. energy: -0.058 local terms energy: -127.316292 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -374.899777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.899777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.899777 (E_RNA) where: Base-Base interactions energy: -262.441 where: short stacking energy: -120.455 Base-Backbone interact. energy: -0.005 local terms energy: -112.454385 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -35.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -376.621600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.621600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.621600 (E_RNA) where: Base-Base interactions energy: -254.101 where: short stacking energy: -116.060 Base-Backbone interact. energy: -0.745 local terms energy: -121.775405 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -337.984784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.984784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.984784 (E_RNA) where: Base-Base interactions energy: -233.480 where: short stacking energy: -89.089 Base-Backbone interact. energy: -0.960 local terms energy: -103.544587 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -17.961 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -28.375 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: 272 Temperature: 1.150000 Total energy: -284.824230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.824230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.824230 (E_RNA) where: Base-Base interactions energy: -182.707 where: short stacking energy: -80.927 Base-Backbone interact. energy: -1.545 local terms energy: -100.572084 where: bonds (distance) C4'-P energy: -17.238 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -9.212 tors. eta vs tors. theta energy: -27.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -289.918662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.918662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.918662 (E_RNA) where: Base-Base interactions energy: -184.819 where: short stacking energy: -81.054 Base-Backbone interact. energy: -0.347 local terms energy: -104.752834 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -11.720 tors. eta vs tors. theta energy: -24.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -132.676960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.676960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.676960 (E_RNA) where: Base-Base interactions energy: -57.238 where: short stacking energy: -39.493 Base-Backbone interact. energy: 1.463 local terms energy: -76.902488 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -20.463 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -2.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -115.448038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.448038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.448038 (E_RNA) where: Base-Base interactions energy: -48.420 where: short stacking energy: -40.354 Base-Backbone interact. energy: -0.424 local terms energy: -66.604093 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -8.531 tors. eta vs tors. theta energy: -1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -116.953133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.953133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.953133 (E_RNA) where: Base-Base interactions energy: -43.121 where: short stacking energy: -32.835 Base-Backbone interact. energy: -0.895 local terms energy: -72.936757 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -11.147 flat angles P-C4'-P energy: -10.436 tors. eta vs tors. theta energy: -7.432 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: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -385.713180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.713180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.713180 (E_RNA) where: Base-Base interactions energy: -262.652 where: short stacking energy: -110.147 Base-Backbone interact. energy: -0.293 local terms energy: -122.767718 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -17.569 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: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -384.518860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.518860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.518860 (E_RNA) where: Base-Base interactions energy: -263.900 where: short stacking energy: -123.748 Base-Backbone interact. energy: 1.497 local terms energy: -122.116206 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -17.903 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: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -388.584835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.584835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.584835 (E_RNA) where: Base-Base interactions energy: -261.779 where: short stacking energy: -124.536 Base-Backbone interact. energy: -0.045 local terms energy: -126.760527 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -18.032 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -358.668061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.668061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.668061 (E_RNA) where: Base-Base interactions energy: -246.822 where: short stacking energy: -108.117 Base-Backbone interact. energy: -0.011 local terms energy: -111.834753 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -329.481768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.481768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.481768 (E_RNA) where: Base-Base interactions energy: -226.436 where: short stacking energy: -87.414 Base-Backbone interact. energy: -0.288 local terms energy: -102.758634 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -25.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -317.478371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.478371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.478371 (E_RNA) where: Base-Base interactions energy: -208.986 where: short stacking energy: -96.364 Base-Backbone interact. energy: -0.080 local terms energy: -108.412815 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -23.017 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -241.208690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.208690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.208690 (E_RNA) where: Base-Base interactions energy: -156.021 where: short stacking energy: -70.375 Base-Backbone interact. energy: -0.671 local terms energy: -84.517249 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -19.008 flat angles P-C4'-P energy: -12.824 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: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -122.876325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.876325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.876325 (E_RNA) where: Base-Base interactions energy: -44.479 where: short stacking energy: -42.805 Base-Backbone interact. energy: 0.803 local terms energy: -79.200766 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -5.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -110.577967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.577967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.577967 (E_RNA) where: Base-Base interactions energy: -31.399 where: short stacking energy: -31.399 Base-Backbone interact. energy: -1.592 local terms energy: -77.587167 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -0.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -106.485495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.485495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.485495 (E_RNA) where: Base-Base interactions energy: -37.517 where: short stacking energy: -31.303 Base-Backbone interact. energy: -0.958 local terms energy: -68.011176 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -10.163 tors. eta vs tors. theta energy: -1.484 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: 274 Temperature: 0.900000 Total energy: -397.557913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.557913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.557913 (E_RNA) where: Base-Base interactions energy: -275.252 where: short stacking energy: -121.679 Base-Backbone interact. energy: -0.002 local terms energy: -122.303373 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -386.259273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.259273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.259273 (E_RNA) where: Base-Base interactions energy: -264.557 where: short stacking energy: -121.880 Base-Backbone interact. energy: -0.163 local terms energy: -121.539161 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -31.604 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: 2 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -351.465873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.465873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.465873 (E_RNA) where: Base-Base interactions energy: -241.377 where: short stacking energy: -106.192 Base-Backbone interact. energy: 0.937 local terms energy: -111.025403 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -27.344 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: 274 Temperature: 1.050000 Total energy: -366.984721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.984721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.984721 (E_RNA) where: Base-Base interactions energy: -255.555 where: short stacking energy: -111.821 Base-Backbone interact. energy: -0.093 local terms energy: -111.336789 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -15.025 tors. eta vs tors. theta energy: -33.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -329.126824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.126824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.126824 (E_RNA) where: Base-Base interactions energy: -212.234 where: short stacking energy: -97.889 Base-Backbone interact. energy: -0.521 local terms energy: -116.372438 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -28.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -315.900706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.900706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.900706 (E_RNA) where: Base-Base interactions energy: -203.377 where: short stacking energy: -76.336 Base-Backbone interact. energy: -1.320 local terms energy: -111.204308 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -24.348 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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -223.405381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.405381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.405381 (E_RNA) where: Base-Base interactions energy: -140.534 where: short stacking energy: -52.421 Base-Backbone interact. energy: -0.347 local terms energy: -82.524624 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -16.211 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: -11.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -122.971168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.971168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.971168 (E_RNA) where: Base-Base interactions energy: -54.171 where: short stacking energy: -46.190 Base-Backbone interact. energy: -0.775 local terms energy: -68.025381 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -13.138 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -130.722666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.722666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.722666 (E_RNA) where: Base-Base interactions energy: -65.554 where: short stacking energy: -42.447 Base-Backbone interact. energy: -1.424 local terms energy: -63.744811 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -11.959 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: -5.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -104.949455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.949455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.949455 (E_RNA) where: Base-Base interactions energy: -42.186 where: short stacking energy: -35.248 Base-Backbone interact. energy: -0.153 local terms energy: -62.610331 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -3.769 tors. eta vs tors. theta energy: -3.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -392.638914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.638914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.638914 (E_RNA) where: Base-Base interactions energy: -265.638 where: short stacking energy: -123.636 Base-Backbone interact. energy: -0.000 local terms energy: -127.000056 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -37.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -383.945413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.945413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.945413 (E_RNA) where: Base-Base interactions energy: -267.824 where: short stacking energy: -119.704 Base-Backbone interact. energy: -0.005 local terms energy: -116.116345 where: bonds (distance) C4'-P energy: -17.766 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -33.136 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: 9 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -372.959779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.959779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.959779 (E_RNA) where: Base-Base interactions energy: -249.900 where: short stacking energy: -114.181 Base-Backbone interact. energy: -0.655 local terms energy: -122.405568 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.459 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -363.509175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.509175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.509175 (E_RNA) where: Base-Base interactions energy: -249.387 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.339 local terms energy: -113.783340 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -28.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -363.767394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.767394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.767394 (E_RNA) where: Base-Base interactions energy: -255.826 where: short stacking energy: -108.808 Base-Backbone interact. energy: -0.626 local terms energy: -107.315157 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -31.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -332.447534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.447534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.447534 (E_RNA) where: Base-Base interactions energy: -224.380 where: short stacking energy: -92.161 Base-Backbone interact. energy: -0.145 local terms energy: -107.923058 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -20.293 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -25.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -228.587750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.587750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.587750 (E_RNA) where: Base-Base interactions energy: -135.884 where: short stacking energy: -76.870 Base-Backbone interact. energy: -0.120 local terms energy: -92.583583 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -189.936773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.936773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.936773 (E_RNA) where: Base-Base interactions energy: -97.600 where: short stacking energy: -51.481 Base-Backbone interact. energy: -0.223 local terms energy: -92.113733 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -12.682 tors. eta vs tors. theta energy: -16.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -109.749383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.749383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.749383 (E_RNA) where: Base-Base interactions energy: -35.889 where: short stacking energy: -29.881 Base-Backbone interact. energy: -0.310 local terms energy: -73.550843 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: 1.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -116.270283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.270283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.270283 (E_RNA) where: Base-Base interactions energy: -47.639 where: short stacking energy: -44.450 Base-Backbone interact. energy: 5.553 local terms energy: -74.184223 where: bonds (distance) C4'-P energy: -21.710 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -8.026 tors. eta vs tors. theta energy: -7.306 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: 3 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -399.757684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.757684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.757684 (E_RNA) where: Base-Base interactions energy: -265.932 where: short stacking energy: -118.357 Base-Backbone interact. energy: -1.452 local terms energy: -132.373465 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -20.137 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: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -390.791081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.791081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.791081 (E_RNA) where: Base-Base interactions energy: -269.085 where: short stacking energy: -112.658 Base-Backbone interact. energy: -0.002 local terms energy: -121.704633 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -25.978 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -34.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -380.348448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.348448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.348448 (E_RNA) where: Base-Base interactions energy: -261.845 where: short stacking energy: -119.362 Base-Backbone interact. energy: -0.022 local terms energy: -118.480941 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -16.806 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: 4, replica: 9 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -378.037384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.037384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.037384 (E_RNA) where: Base-Base interactions energy: -262.874 where: short stacking energy: -118.803 Base-Backbone interact. energy: -0.007 local terms energy: -115.156009 where: bonds (distance) C4'-P energy: -12.987 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -32.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -373.869744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.869744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.869744 (E_RNA) where: Base-Base interactions energy: -252.656 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.001 local terms energy: -121.212880 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -17.485 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: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -318.688905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.688905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.688905 (E_RNA) where: Base-Base interactions energy: -224.592 where: short stacking energy: -84.472 Base-Backbone interact. energy: -0.056 local terms energy: -94.040486 where: bonds (distance) C4'-P energy: -9.914 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -26.111 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: 6 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -263.489914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.489914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.489914 (E_RNA) where: Base-Base interactions energy: -168.585 where: short stacking energy: -83.050 Base-Backbone interact. energy: 0.214 local terms energy: -95.118825 where: bonds (distance) C4'-P energy: -13.581 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -16.510 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -23.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -140.626797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.626797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.626797 (E_RNA) where: Base-Base interactions energy: -64.439 where: short stacking energy: -46.136 Base-Backbone interact. energy: -1.091 local terms energy: -75.097165 where: bonds (distance) C4'-P energy: -14.508 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -3.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -130.981833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.981833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.981833 (E_RNA) where: Base-Base interactions energy: -54.535 where: short stacking energy: -49.367 Base-Backbone interact. energy: -0.543 local terms energy: -75.904431 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -9.303 tors. eta vs tors. theta energy: -10.744 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: 8 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -113.398758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.398758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.398758 (E_RNA) where: Base-Base interactions energy: -53.816 where: short stacking energy: -43.674 Base-Backbone interact. energy: -0.247 local terms energy: -59.335671 where: bonds (distance) C4'-P energy: -15.655 bonds (distance) P-C4' energy: -19.711 flat angles C4'-P-C4' energy: -16.601 flat angles P-C4'-P energy: -9.206 tors. eta vs tors. theta energy: 1.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -388.505377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.505377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.505377 (E_RNA) where: Base-Base interactions energy: -266.046 where: short stacking energy: -118.406 Base-Backbone interact. energy: -0.001 local terms energy: -122.458245 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -389.642291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.642291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.642291 (E_RNA) where: Base-Base interactions energy: -271.651 where: short stacking energy: -120.618 Base-Backbone interact. energy: -0.100 local terms energy: -117.891805 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -17.366 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -33.235 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: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -394.583675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.583675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.583675 (E_RNA) where: Base-Base interactions energy: -270.792 where: short stacking energy: -114.607 Base-Backbone interact. energy: -0.003 local terms energy: -123.788354 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -377.316350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.316350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.316350 (E_RNA) where: Base-Base interactions energy: -250.298 where: short stacking energy: -116.247 Base-Backbone interact. energy: -0.056 local terms energy: -126.962445 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -33.987 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -359.135253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.135253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.135253 (E_RNA) where: Base-Base interactions energy: -241.167 where: short stacking energy: -104.256 Base-Backbone interact. energy: -0.138 local terms energy: -117.830255 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -325.744388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.744388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.744388 (E_RNA) where: Base-Base interactions energy: -231.641 where: short stacking energy: -92.365 Base-Backbone interact. energy: -0.351 local terms energy: -93.752556 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -6.288 tors. eta vs tors. theta energy: -22.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -251.698630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.698630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.698630 (E_RNA) where: Base-Base interactions energy: -152.925 where: short stacking energy: -64.188 Base-Backbone interact. energy: -0.444 local terms energy: -98.330306 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -15.712 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -23.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -118.674626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.674626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.674626 (E_RNA) where: Base-Base interactions energy: -41.056 where: short stacking energy: -32.482 Base-Backbone interact. energy: -0.706 local terms energy: -76.912180 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -5.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -118.885611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.885611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.885611 (E_RNA) where: Base-Base interactions energy: -51.485 where: short stacking energy: -46.439 Base-Backbone interact. energy: 2.415 local terms energy: -69.814920 where: bonds (distance) C4'-P energy: -11.206 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -4.212 tors. eta vs tors. theta energy: -14.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -102.675910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.675910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.675910 (E_RNA) where: Base-Base interactions energy: -39.054 where: short stacking energy: -33.463 Base-Backbone interact. energy: -0.150 local terms energy: -63.471568 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: 4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -391.560229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.560229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.560229 (E_RNA) where: Base-Base interactions energy: -260.119 where: short stacking energy: -122.960 Base-Backbone interact. energy: -0.045 local terms energy: -131.395895 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.175 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -33.986 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: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -391.731355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.731355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.731355 (E_RNA) where: Base-Base interactions energy: -265.176 where: short stacking energy: -119.500 Base-Backbone interact. energy: -0.128 local terms energy: -126.427460 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -37.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -372.409808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.409808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.409808 (E_RNA) where: Base-Base interactions energy: -257.797 where: short stacking energy: -108.686 Base-Backbone interact. energy: -0.085 local terms energy: -114.527316 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -33.470 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: 2 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -369.283598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.283598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.283598 (E_RNA) where: Base-Base interactions energy: -251.177 where: short stacking energy: -104.940 Base-Backbone interact. energy: -0.203 local terms energy: -117.904040 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -24.325 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -32.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -354.014864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.014864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.014864 (E_RNA) where: Base-Base interactions energy: -240.264 where: short stacking energy: -99.522 Base-Backbone interact. energy: -0.013 local terms energy: -113.737846 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -28.953 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: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -298.184313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.184313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.184313 (E_RNA) where: Base-Base interactions energy: -200.283 where: short stacking energy: -75.634 Base-Backbone interact. energy: -1.137 local terms energy: -96.764845 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -16.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -258.939644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.939644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.939644 (E_RNA) where: Base-Base interactions energy: -174.296 where: short stacking energy: -79.139 Base-Backbone interact. energy: -0.196 local terms energy: -84.447118 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -3.676 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -120.322919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.322919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.322919 (E_RNA) where: Base-Base interactions energy: -44.159 where: short stacking energy: -32.389 Base-Backbone interact. energy: -0.364 local terms energy: -75.800145 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -0.510 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: 9, replica: 8 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -112.094074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.094074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.094074 (E_RNA) where: Base-Base interactions energy: -38.489 where: short stacking energy: -33.662 Base-Backbone interact. energy: -0.370 local terms energy: -73.234628 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -14.459 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -109.632145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.632145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.632145 (E_RNA) where: Base-Base interactions energy: -39.860 where: short stacking energy: -35.525 Base-Backbone interact. energy: 1.093 local terms energy: -70.865014 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -11.146 tors. eta vs tors. theta energy: 2.622 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: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -388.932419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.932419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.932419 (E_RNA) where: Base-Base interactions energy: -259.584 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.527 local terms energy: -128.821366 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -375.852884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.852884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.852884 (E_RNA) where: Base-Base interactions energy: -259.503 where: short stacking energy: -112.354 Base-Backbone interact. energy: -0.006 local terms energy: -116.344088 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -36.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -371.998294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.998294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.998294 (E_RNA) where: Base-Base interactions energy: -252.320 where: short stacking energy: -115.835 Base-Backbone interact. energy: -1.554 local terms energy: -118.124662 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -14.214 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: 4, replica: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -374.211213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.211213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.211213 (E_RNA) where: Base-Base interactions energy: -254.348 where: short stacking energy: -111.706 Base-Backbone interact. energy: -0.036 local terms energy: -119.827125 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -33.364 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: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -368.254560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.254560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.254560 (E_RNA) where: Base-Base interactions energy: -249.346 where: short stacking energy: -107.660 Base-Backbone interact. energy: -0.015 local terms energy: -118.894314 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -35.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -311.718498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.718498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.718498 (E_RNA) where: Base-Base interactions energy: -207.650 where: short stacking energy: -85.063 Base-Backbone interact. energy: -0.684 local terms energy: -103.385077 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -22.247 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: 6 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -255.471143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.471143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.471143 (E_RNA) where: Base-Base interactions energy: -161.163 where: short stacking energy: -69.310 Base-Backbone interact. energy: -0.587 local terms energy: -93.720929 where: bonds (distance) C4'-P energy: -16.466 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -19.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -113.937742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.937742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.937742 (E_RNA) where: Base-Base interactions energy: -40.802 where: short stacking energy: -37.721 Base-Backbone interact. energy: 0.145 local terms energy: -73.280833 where: bonds (distance) C4'-P energy: -9.754 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -5.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -124.790585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.790585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.790585 (E_RNA) where: Base-Base interactions energy: -53.473 where: short stacking energy: -32.852 Base-Backbone interact. energy: -0.736 local terms energy: -70.581235 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -13.544 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: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -111.262564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.262564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.262564 (E_RNA) where: Base-Base interactions energy: -38.758 where: short stacking energy: -36.301 Base-Backbone interact. energy: -0.852 local terms energy: -71.652142 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -4.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -398.789916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.789916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.789916 (E_RNA) where: Base-Base interactions energy: -280.893 where: short stacking energy: -120.834 Base-Backbone interact. energy: -0.392 local terms energy: -117.505312 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -17.736 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: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -383.122419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.122419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.122419 (E_RNA) where: Base-Base interactions energy: -254.755 where: short stacking energy: -114.433 Base-Backbone interact. energy: -0.578 local terms energy: -127.789554 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -33.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -377.338441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.338441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.338441 (E_RNA) where: Base-Base interactions energy: -257.867 where: short stacking energy: -119.729 Base-Backbone interact. energy: -0.001 local terms energy: -119.469763 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -17.302 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: 4, replica: 2 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -371.958457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.958457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.958457 (E_RNA) where: Base-Base interactions energy: -253.725 where: short stacking energy: -109.765 Base-Backbone interact. energy: -0.788 local terms energy: -117.445689 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -357.410874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.410874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.410874 (E_RNA) where: Base-Base interactions energy: -242.077 where: short stacking energy: -103.448 Base-Backbone interact. energy: -1.641 local terms energy: -113.693257 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -17.186 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -297.804268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.804268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.804268 (E_RNA) where: Base-Base interactions energy: -195.358 where: short stacking energy: -76.747 Base-Backbone interact. energy: -0.445 local terms energy: -102.001283 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -22.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -267.023474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.023474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.023474 (E_RNA) where: Base-Base interactions energy: -179.722 where: short stacking energy: -74.710 Base-Backbone interact. energy: -0.572 local terms energy: -86.728828 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -20.145 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -16.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -125.199608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.199608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.199608 (E_RNA) where: Base-Base interactions energy: -60.349 where: short stacking energy: -27.482 Base-Backbone interact. energy: 0.121 local terms energy: -64.971155 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -14.834 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: 0.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -112.534467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.534467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.534467 (E_RNA) where: Base-Base interactions energy: -42.304 where: short stacking energy: -37.548 Base-Backbone interact. energy: -0.746 local terms energy: -69.484480 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -10.126 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -3.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -106.995446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.995446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.995446 (E_RNA) where: Base-Base interactions energy: -30.588 where: short stacking energy: -22.882 Base-Backbone interact. energy: -0.314 local terms energy: -76.093790 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: 3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -385.739840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.739840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.739840 (E_RNA) where: Base-Base interactions energy: -264.340 where: short stacking energy: -115.931 Base-Backbone interact. energy: -0.027 local terms energy: -121.373097 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -389.832043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.832043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.832043 (E_RNA) where: Base-Base interactions energy: -261.483 where: short stacking energy: -115.484 Base-Backbone interact. energy: -0.733 local terms energy: -127.616665 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -18.210 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -378.009871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.009871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.009871 (E_RNA) where: Base-Base interactions energy: -262.981 where: short stacking energy: -116.401 Base-Backbone interact. energy: -0.012 local terms energy: -115.017152 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -35.919 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: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -370.166012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.166012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.166012 (E_RNA) where: Base-Base interactions energy: -249.772 where: short stacking energy: -119.133 Base-Backbone interact. energy: -0.096 local terms energy: -120.298069 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -36.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -352.859088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.859088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.859088 (E_RNA) where: Base-Base interactions energy: -250.914 where: short stacking energy: -114.935 Base-Backbone interact. energy: 0.047 local terms energy: -101.991998 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -7.456 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -33.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -315.307213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.307213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.307213 (E_RNA) where: Base-Base interactions energy: -227.180 where: short stacking energy: -84.308 Base-Backbone interact. energy: -0.190 local terms energy: -87.937754 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -8.928 tors. eta vs tors. theta energy: -23.492 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: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -284.808523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.808523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.808523 (E_RNA) where: Base-Base interactions energy: -193.734 where: short stacking energy: -81.463 Base-Backbone interact. energy: 1.029 local terms energy: -92.103744 where: bonds (distance) C4'-P energy: -12.238 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -27.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -129.434022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.434022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.434022 (E_RNA) where: Base-Base interactions energy: -55.022 where: short stacking energy: -44.149 Base-Backbone interact. energy: -0.297 local terms energy: -74.114517 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -13.139 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: 8 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -108.091238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.091238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.091238 (E_RNA) where: Base-Base interactions energy: -40.755 where: short stacking energy: -40.507 Base-Backbone interact. energy: -1.562 local terms energy: -65.774965 where: bonds (distance) C4'-P energy: -21.880 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -9.353 tors. eta vs tors. theta energy: 2.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -141.738030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.738030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.738030 (E_RNA) where: Base-Base interactions energy: -69.487 where: short stacking energy: -38.567 Base-Backbone interact. energy: -0.545 local terms energy: -71.706520 where: bonds (distance) C4'-P energy: -17.510 bonds (distance) P-C4' energy: -17.812 flat angles C4'-P-C4' energy: -15.894 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -7.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -393.969594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.969594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.969594 (E_RNA) where: Base-Base interactions energy: -268.362 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.006 local terms energy: -125.601138 where: bonds (distance) C4'-P energy: -22.044 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -35.780 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: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -389.966779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.966779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.966779 (E_RNA) where: Base-Base interactions energy: -266.198 where: short stacking energy: -118.664 Base-Backbone interact. energy: 0.389 local terms energy: -124.158240 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -376.548808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.548808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.548808 (E_RNA) where: Base-Base interactions energy: -248.589 where: short stacking energy: -108.307 Base-Backbone interact. energy: -0.040 local terms energy: -127.919825 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -18.069 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: 4, replica: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -375.343984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.343984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.343984 (E_RNA) where: Base-Base interactions energy: -258.235 where: short stacking energy: -115.435 Base-Backbone interact. energy: -0.403 local terms energy: -116.706092 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -370.312958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.312958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.312958 (E_RNA) where: Base-Base interactions energy: -244.772 where: short stacking energy: -106.364 Base-Backbone interact. energy: -0.012 local terms energy: -125.529334 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -18.727 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: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -333.947842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.947842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.947842 (E_RNA) where: Base-Base interactions energy: -218.345 where: short stacking energy: -90.129 Base-Backbone interact. energy: -0.041 local terms energy: -115.561834 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -26.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -277.441033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.441033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.441033 (E_RNA) where: Base-Base interactions energy: -179.329 where: short stacking energy: -75.463 Base-Backbone interact. energy: -0.399 local terms energy: -97.713107 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -19.408 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -18.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -111.850350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.850350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.850350 (E_RNA) where: Base-Base interactions energy: -38.980 where: short stacking energy: -38.980 Base-Backbone interact. energy: 1.921 local terms energy: -74.791448 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -9.074 tors. eta vs tors. theta energy: -3.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -121.327755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.327755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.327755 (E_RNA) where: Base-Base interactions energy: -41.784 where: short stacking energy: -39.412 Base-Backbone interact. energy: -0.151 local terms energy: -79.392816 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -4.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -117.985942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.985942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.985942 (E_RNA) where: Base-Base interactions energy: -47.702 where: short stacking energy: -31.198 Base-Backbone interact. energy: -0.363 local terms energy: -69.921120 where: bonds (distance) C4'-P energy: -14.695 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: 1.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -395.873831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.873831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.873831 (E_RNA) where: Base-Base interactions energy: -265.123 where: short stacking energy: -121.700 Base-Backbone interact. energy: -0.829 local terms energy: -129.921423 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -40.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -386.389827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.389827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.389827 (E_RNA) where: Base-Base interactions energy: -265.021 where: short stacking energy: -116.407 Base-Backbone interact. energy: -0.007 local terms energy: -121.361484 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -17.294 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -381.891337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.891337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.891337 (E_RNA) where: Base-Base interactions energy: -262.027 where: short stacking energy: -115.863 Base-Backbone interact. energy: -1.553 local terms energy: -118.311386 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -18.121 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: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -386.191957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.191957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.191957 (E_RNA) where: Base-Base interactions energy: -270.082 where: short stacking energy: -121.059 Base-Backbone interact. energy: -0.009 local terms energy: -116.101345 where: bonds (distance) C4'-P energy: -18.321 bonds (distance) P-C4' energy: -16.055 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -17.390 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: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -365.284266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.284266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.284266 (E_RNA) where: Base-Base interactions energy: -246.576 where: short stacking energy: -104.095 Base-Backbone interact. energy: -0.004 local terms energy: -118.704276 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -317.700900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.700900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.700900 (E_RNA) where: Base-Base interactions energy: -210.418 where: short stacking energy: -81.624 Base-Backbone interact. energy: -0.340 local terms energy: -106.943145 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -23.756 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: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -261.838070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.838070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.838070 (E_RNA) where: Base-Base interactions energy: -169.040 where: short stacking energy: -80.296 Base-Backbone interact. energy: -0.029 local terms energy: -92.768604 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -20.262 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: 8, replica: 8 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -119.077532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.077532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.077532 (E_RNA) where: Base-Base interactions energy: -38.318 where: short stacking energy: -38.936 Base-Backbone interact. energy: -0.825 local terms energy: -79.934480 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -17.003 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -12.623 tors. eta vs tors. theta energy: -6.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -117.485184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.485184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.485184 (E_RNA) where: Base-Base interactions energy: -38.515 where: short stacking energy: -27.660 Base-Backbone interact. energy: -0.630 local terms energy: -78.339824 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: 6.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -106.947587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.947587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.947587 (E_RNA) where: Base-Base interactions energy: -33.459 where: short stacking energy: -29.427 Base-Backbone interact. energy: -0.429 local terms energy: -73.059194 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -17.519 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -387.726914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.726914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.726914 (E_RNA) where: Base-Base interactions energy: -266.400 where: short stacking energy: -122.742 Base-Backbone interact. energy: -0.640 local terms energy: -120.687387 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -36.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -382.409623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.409623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.409623 (E_RNA) where: Base-Base interactions energy: -258.528 where: short stacking energy: -120.284 Base-Backbone interact. energy: -0.803 local terms energy: -123.078053 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -20.069 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: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -369.331688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.331688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.331688 (E_RNA) where: Base-Base interactions energy: -247.906 where: short stacking energy: -115.429 Base-Backbone interact. energy: -0.002 local terms energy: -121.423011 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -23.842 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -369.251237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.251237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.251237 (E_RNA) where: Base-Base interactions energy: -245.662 where: short stacking energy: -114.091 Base-Backbone interact. energy: 0.237 local terms energy: -123.826178 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -17.665 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: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -368.834686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.834686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.834686 (E_RNA) where: Base-Base interactions energy: -254.308 where: short stacking energy: -113.011 Base-Backbone interact. energy: -0.489 local terms energy: -114.038119 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -33.597 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: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -311.417375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.417375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.417375 (E_RNA) where: Base-Base interactions energy: -218.758 where: short stacking energy: -77.630 Base-Backbone interact. energy: -0.425 local terms energy: -92.234391 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -11.608 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: 7, replica: 6 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -245.476777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.476777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.476777 (E_RNA) where: Base-Base interactions energy: -162.344 where: short stacking energy: -73.999 Base-Backbone interact. energy: 0.151 local terms energy: -83.284096 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -18.163 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -11.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -137.866604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.866604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.866604 (E_RNA) where: Base-Base interactions energy: -75.964 where: short stacking energy: -35.560 Base-Backbone interact. energy: -0.297 local terms energy: -61.604750 where: bonds (distance) C4'-P energy: -14.833 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -14.337 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -4.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -146.831527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.831527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.831527 (E_RNA) where: Base-Base interactions energy: -65.132 where: short stacking energy: -46.691 Base-Backbone interact. energy: -0.276 local terms energy: -81.422675 where: bonds (distance) C4'-P energy: -15.077 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -6.334 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -118.231752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.231752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.231752 (E_RNA) where: Base-Base interactions energy: -42.184 where: short stacking energy: -42.184 Base-Backbone interact. energy: -0.395 local terms energy: -75.652345 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -14.230 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -398.237498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.237498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.237498 (E_RNA) where: Base-Base interactions energy: -274.399 where: short stacking energy: -123.726 Base-Backbone interact. energy: -0.042 local terms energy: -123.797166 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -18.111 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: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -380.656878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.656878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.656878 (E_RNA) where: Base-Base interactions energy: -258.440 where: short stacking energy: -111.390 Base-Backbone interact. energy: -0.703 local terms energy: -121.514169 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -392.584732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.584732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.584732 (E_RNA) where: Base-Base interactions energy: -260.960 where: short stacking energy: -111.378 Base-Backbone interact. energy: -0.655 local terms energy: -130.969266 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -19.545 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: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -376.285351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.285351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.285351 (E_RNA) where: Base-Base interactions energy: -255.921 where: short stacking energy: -110.283 Base-Backbone interact. energy: -0.932 local terms energy: -119.432076 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -369.520221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.520221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.520221 (E_RNA) where: Base-Base interactions energy: -252.595 where: short stacking energy: -111.506 Base-Backbone interact. energy: -0.037 local terms energy: -116.888208 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -36.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -326.886421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.886421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.886421 (E_RNA) where: Base-Base interactions energy: -222.529 where: short stacking energy: -96.068 Base-Backbone interact. energy: -0.553 local terms energy: -103.804129 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -16.271 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -27.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -251.993168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.993168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.993168 (E_RNA) where: Base-Base interactions energy: -154.990 where: short stacking energy: -60.375 Base-Backbone interact. energy: -0.020 local terms energy: -96.983128 where: bonds (distance) C4'-P energy: -16.049 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -20.674 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: 4 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -207.291313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.291313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.291313 (E_RNA) where: Base-Base interactions energy: -124.735 where: short stacking energy: -58.290 Base-Backbone interact. energy: -0.542 local terms energy: -82.015052 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -7.669 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: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -129.636261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.636261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.636261 (E_RNA) where: Base-Base interactions energy: -52.775 where: short stacking energy: -45.732 Base-Backbone interact. energy: -0.113 local terms energy: -76.747813 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: -9.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -111.142661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.142661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.142661 (E_RNA) where: Base-Base interactions energy: -36.323 where: short stacking energy: -35.200 Base-Backbone interact. energy: -0.132 local terms energy: -74.687833 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -12.772 tors. eta vs tors. theta energy: -1.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -394.990048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.990048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.990048 (E_RNA) where: Base-Base interactions energy: -266.392 where: short stacking energy: -117.269 Base-Backbone interact. energy: -0.025 local terms energy: -128.573375 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -384.380221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.380221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.380221 (E_RNA) where: Base-Base interactions energy: -261.141 where: short stacking energy: -111.659 Base-Backbone interact. energy: -0.219 local terms energy: -123.019885 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -379.701935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.701935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.701935 (E_RNA) where: Base-Base interactions energy: -256.037 where: short stacking energy: -121.673 Base-Backbone interact. energy: -0.051 local terms energy: -123.614094 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -366.888545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.888545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.888545 (E_RNA) where: Base-Base interactions energy: -250.562 where: short stacking energy: -110.596 Base-Backbone interact. energy: -0.001 local terms energy: -116.326093 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -19.767 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: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -365.021684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.021684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.021684 (E_RNA) where: Base-Base interactions energy: -245.925 where: short stacking energy: -111.036 Base-Backbone interact. energy: -0.421 local terms energy: -118.675557 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -321.346060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.346060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.346060 (E_RNA) where: Base-Base interactions energy: -216.933 where: short stacking energy: -89.352 Base-Backbone interact. energy: -0.339 local terms energy: -104.074171 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -15.101 flat angles C4'-P-C4' energy: -22.201 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -27.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -193.611857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.611857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.611857 (E_RNA) where: Base-Base interactions energy: -123.264 where: short stacking energy: -46.672 Base-Backbone interact. energy: 1.097 local terms energy: -71.444769 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -17.957 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -2.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -257.894081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.894081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.894081 (E_RNA) where: Base-Base interactions energy: -166.055 where: short stacking energy: -77.002 Base-Backbone interact. energy: -0.446 local terms energy: -91.393131 where: bonds (distance) C4'-P energy: -10.109 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -17.458 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: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -122.438089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.438089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.438089 (E_RNA) where: Base-Base interactions energy: -43.692 where: short stacking energy: -43.652 Base-Backbone interact. energy: -0.176 local terms energy: -78.569789 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -11.805 tors. eta vs tors. theta energy: -6.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -106.627516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.627516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.627516 (E_RNA) where: Base-Base interactions energy: -50.575 where: short stacking energy: -27.269 Base-Backbone interact. energy: 0.869 local terms energy: -56.921506 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -8.478 tors. eta vs tors. theta energy: 3.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -392.688149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.688149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.688149 (E_RNA) where: Base-Base interactions energy: -263.284 where: short stacking energy: -111.722 Base-Backbone interact. energy: -1.509 local terms energy: -127.895506 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -381.976778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.976778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.976778 (E_RNA) where: Base-Base interactions energy: -257.678 where: short stacking energy: -116.645 Base-Backbone interact. energy: -0.624 local terms energy: -123.674886 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -18.190 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: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -377.831510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.831510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.831510 (E_RNA) where: Base-Base interactions energy: -259.110 where: short stacking energy: -112.643 Base-Backbone interact. energy: -0.024 local terms energy: -118.697577 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -19.948 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -378.112463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.112463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.112463 (E_RNA) where: Base-Base interactions energy: -255.258 where: short stacking energy: -115.112 Base-Backbone interact. energy: 0.038 local terms energy: -122.892454 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -18.575 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: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -372.345570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.345570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.345570 (E_RNA) where: Base-Base interactions energy: -250.013 where: short stacking energy: -111.675 Base-Backbone interact. energy: -0.062 local terms energy: -122.269867 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -324.082351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.082351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.082351 (E_RNA) where: Base-Base interactions energy: -216.270 where: short stacking energy: -93.205 Base-Backbone interact. energy: -0.542 local terms energy: -107.270866 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -23.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -270.684526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.684526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.684526 (E_RNA) where: Base-Base interactions energy: -172.465 where: short stacking energy: -67.734 Base-Backbone interact. energy: -1.414 local terms energy: -96.805251 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -12.692 tors. eta vs tors. theta energy: -21.471 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: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -133.883303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.883303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.883303 (E_RNA) where: Base-Base interactions energy: -59.670 where: short stacking energy: -48.726 Base-Backbone interact. energy: -0.253 local terms energy: -73.960637 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -257.716078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.716078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.716078 (E_RNA) where: Base-Base interactions energy: -171.468 where: short stacking energy: -86.246 Base-Backbone interact. energy: -0.497 local terms energy: -85.750903 where: bonds (distance) C4'-P energy: -11.077 bonds (distance) P-C4' energy: -18.228 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -23.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -99.141611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.141611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.141611 (E_RNA) where: Base-Base interactions energy: -30.382 where: short stacking energy: -27.383 Base-Backbone interact. energy: -0.325 local terms energy: -68.435188 where: bonds (distance) C4'-P energy: -17.117 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -8.868 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: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -386.624572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.624572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.624572 (E_RNA) where: Base-Base interactions energy: -260.432 where: short stacking energy: -111.739 Base-Backbone interact. energy: 0.013 local terms energy: -126.205772 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -34.871 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: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -380.588122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.588122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.588122 (E_RNA) where: Base-Base interactions energy: -259.937 where: short stacking energy: -115.383 Base-Backbone interact. energy: -0.610 local terms energy: -120.041133 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -14.997 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -35.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -368.810886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.810886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.810886 (E_RNA) where: Base-Base interactions energy: -246.047 where: short stacking energy: -112.135 Base-Backbone interact. energy: -0.003 local terms energy: -122.760960 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -19.661 tors. eta vs tors. theta energy: -33.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -359.728339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.728339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.728339 (E_RNA) where: Base-Base interactions energy: -253.167 where: short stacking energy: -114.139 Base-Backbone interact. energy: 0.236 local terms energy: -106.797771 where: bonds (distance) C4'-P energy: -11.474 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -35.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -375.304159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.304159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.304159 (E_RNA) where: Base-Base interactions energy: -253.980 where: short stacking energy: -115.514 Base-Backbone interact. energy: -0.280 local terms energy: -121.043487 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -21.042 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -324.440311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.440311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.440311 (E_RNA) where: Base-Base interactions energy: -222.367 where: short stacking energy: -89.150 Base-Backbone interact. energy: -0.130 local terms energy: -101.942871 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -14.395 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: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -287.339036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.339036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.339036 (E_RNA) where: Base-Base interactions energy: -181.866 where: short stacking energy: -83.689 Base-Backbone interact. energy: -0.937 local terms energy: -104.535423 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -21.604 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -121.622228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.622228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.622228 (E_RNA) where: Base-Base interactions energy: -37.982 where: short stacking energy: -35.867 Base-Backbone interact. energy: -0.230 local terms energy: -83.409343 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -9.073 tors. eta vs tors. theta energy: -7.374 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: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -247.502500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.502500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.502500 (E_RNA) where: Base-Base interactions energy: -155.168 where: short stacking energy: -74.370 Base-Backbone interact. energy: 0.612 local terms energy: -92.946386 where: bonds (distance) C4'-P energy: -16.831 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -26.674 flat angles P-C4'-P energy: -12.036 tors. eta vs tors. theta energy: -18.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -111.036167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.036167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.036167 (E_RNA) where: Base-Base interactions energy: -47.087 where: short stacking energy: -44.222 Base-Backbone interact. energy: -1.136 local terms energy: -62.813217 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -12.723 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -8.839 tors. eta vs tors. theta energy: -3.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -396.163224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.163224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.163224 (E_RNA) where: Base-Base interactions energy: -269.111 where: short stacking energy: -126.326 Base-Backbone interact. energy: -0.419 local terms energy: -126.633161 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -371.071770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.071770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.071770 (E_RNA) where: Base-Base interactions energy: -243.518 where: short stacking energy: -101.845 Base-Backbone interact. energy: 0.144 local terms energy: -127.697170 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -378.379402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.379402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.379402 (E_RNA) where: Base-Base interactions energy: -253.931 where: short stacking energy: -119.232 Base-Backbone interact. energy: -1.334 local terms energy: -123.114166 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -20.819 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -374.825888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.825888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.825888 (E_RNA) where: Base-Base interactions energy: -255.492 where: short stacking energy: -116.479 Base-Backbone interact. energy: -0.000 local terms energy: -119.333493 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -362.411530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.411530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.411530 (E_RNA) where: Base-Base interactions energy: -245.727 where: short stacking energy: -109.631 Base-Backbone interact. energy: -0.319 local terms energy: -116.365608 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -21.659 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -33.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -303.913111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.913111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.913111 (E_RNA) where: Base-Base interactions energy: -204.040 where: short stacking energy: -83.057 Base-Backbone interact. energy: -0.573 local terms energy: -99.299558 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -24.869 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -22.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -268.516186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.516186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.516186 (E_RNA) where: Base-Base interactions energy: -169.949 where: short stacking energy: -85.000 Base-Backbone interact. energy: -0.164 local terms energy: -98.403498 where: bonds (distance) C4'-P energy: -17.294 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -15.872 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: 6 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -242.678369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.678369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.678369 (E_RNA) where: Base-Base interactions energy: -156.259 where: short stacking energy: -73.316 Base-Backbone interact. energy: 0.907 local terms energy: -87.326269 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -21.026 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -17.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -107.702965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.702965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.702965 (E_RNA) where: Base-Base interactions energy: -28.972 where: short stacking energy: -26.222 Base-Backbone interact. energy: 0.121 local terms energy: -78.852583 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -13.324 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -106.085849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.085849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.085849 (E_RNA) where: Base-Base interactions energy: -35.673 where: short stacking energy: -28.893 Base-Backbone interact. energy: -0.116 local terms energy: -70.296920 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -3.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -390.912770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.912770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.912770 (E_RNA) where: Base-Base interactions energy: -264.578 where: short stacking energy: -122.025 Base-Backbone interact. energy: -0.703 local terms energy: -125.631706 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -37.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -377.112787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.112787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.112787 (E_RNA) where: Base-Base interactions energy: -260.038 where: short stacking energy: -116.532 Base-Backbone interact. energy: -0.182 local terms energy: -116.893458 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -14.075 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -17.231 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: 290 Temperature: 1.000000 Total energy: -381.345399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.345399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.345399 (E_RNA) where: Base-Base interactions energy: -275.086 where: short stacking energy: -117.187 Base-Backbone interact. energy: -0.001 local terms energy: -106.258191 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -13.849 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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -368.562097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.562097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.562097 (E_RNA) where: Base-Base interactions energy: -250.614 where: short stacking energy: -109.635 Base-Backbone interact. energy: 0.669 local terms energy: -118.616828 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -357.616959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.616959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.616959 (E_RNA) where: Base-Base interactions energy: -247.083 where: short stacking energy: -112.404 Base-Backbone interact. energy: -0.340 local terms energy: -110.193665 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -35.017 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: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -299.987732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.987732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.987732 (E_RNA) where: Base-Base interactions energy: -202.117 where: short stacking energy: -82.479 Base-Backbone interact. energy: -0.288 local terms energy: -97.582624 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -23.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -290.124215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.124215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.124215 (E_RNA) where: Base-Base interactions energy: -184.733 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.203 local terms energy: -105.188251 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -19.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -253.051669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.051669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.051669 (E_RNA) where: Base-Base interactions energy: -153.636 where: short stacking energy: -68.768 Base-Backbone interact. energy: -0.783 local terms energy: -98.632681 where: bonds (distance) C4'-P energy: -14.273 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -24.838 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: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -108.155878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.155878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.155878 (E_RNA) where: Base-Base interactions energy: -28.511 where: short stacking energy: -28.457 Base-Backbone interact. energy: -0.494 local terms energy: -79.150253 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -6.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -105.287347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.287347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.287347 (E_RNA) where: Base-Base interactions energy: -34.552 where: short stacking energy: -26.933 Base-Backbone interact. energy: -0.472 local terms energy: -70.263084 where: bonds (distance) C4'-P energy: -15.254 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -14.664 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: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -391.018557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.018557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.018557 (E_RNA) where: Base-Base interactions energy: -261.726 where: short stacking energy: -119.469 Base-Backbone interact. energy: -0.577 local terms energy: -128.715568 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -26.598 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -37.533 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: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -382.259531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.259531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.259531 (E_RNA) where: Base-Base interactions energy: -265.416 where: short stacking energy: -115.952 Base-Backbone interact. energy: -0.016 local terms energy: -116.826757 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -382.107181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.107181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.107181 (E_RNA) where: Base-Base interactions energy: -265.567 where: short stacking energy: -120.687 Base-Backbone interact. energy: -0.004 local terms energy: -116.535485 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -366.332919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.332919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.332919 (E_RNA) where: Base-Base interactions energy: -254.551 where: short stacking energy: -114.816 Base-Backbone interact. energy: -0.001 local terms energy: -111.780647 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -32.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -366.525871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.525871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.525871 (E_RNA) where: Base-Base interactions energy: -244.309 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.624 local terms energy: -121.593613 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -38.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -313.135546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.135546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.135546 (E_RNA) where: Base-Base interactions energy: -222.486 where: short stacking energy: -85.116 Base-Backbone interact. energy: -0.188 local terms energy: -90.462065 where: bonds (distance) C4'-P energy: -12.472 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -26.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -275.969607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.969607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.969607 (E_RNA) where: Base-Base interactions energy: -177.549 where: short stacking energy: -80.880 Base-Backbone interact. energy: -0.232 local terms energy: -98.188674 where: bonds (distance) C4'-P energy: -11.546 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -24.762 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: 6 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -231.089768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.089768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.089768 (E_RNA) where: Base-Base interactions energy: -147.782 where: short stacking energy: -55.818 Base-Backbone interact. energy: -0.156 local terms energy: -83.152317 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -119.018988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.018988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.018988 (E_RNA) where: Base-Base interactions energy: -42.826 where: short stacking energy: -42.178 Base-Backbone interact. energy: -0.194 local terms energy: -75.999640 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -18.382 flat angles C4'-P-C4' energy: -8.592 flat angles P-C4'-P energy: -16.253 tors. eta vs tors. theta energy: -8.621 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: 291 Temperature: 1.350000 Total energy: -112.826333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.826333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.826333 (E_RNA) where: Base-Base interactions energy: -46.385 where: short stacking energy: -36.787 Base-Backbone interact. energy: 1.105 local terms energy: -67.546267 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -7.439 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -393.641662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.641662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.641662 (E_RNA) where: Base-Base interactions energy: -277.824 where: short stacking energy: -121.840 Base-Backbone interact. energy: -0.010 local terms energy: -115.807488 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -34.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -384.019438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.019438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.019438 (E_RNA) where: Base-Base interactions energy: -259.145 where: short stacking energy: -115.630 Base-Backbone interact. energy: 0.139 local terms energy: -125.012990 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -386.130794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.130794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.130794 (E_RNA) where: Base-Base interactions energy: -268.802 where: short stacking energy: -117.846 Base-Backbone interact. energy: -0.024 local terms energy: -117.304655 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -13.782 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -39.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -365.051984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.051984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.051984 (E_RNA) where: Base-Base interactions energy: -244.160 where: short stacking energy: -102.449 Base-Backbone interact. energy: -0.105 local terms energy: -120.786848 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -27.102 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -15.310 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: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -363.382232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.382232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.382232 (E_RNA) where: Base-Base interactions energy: -246.926 where: short stacking energy: -112.280 Base-Backbone interact. energy: -0.334 local terms energy: -116.121960 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -12.871 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: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -327.559691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.559691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.559691 (E_RNA) where: Base-Base interactions energy: -219.620 where: short stacking energy: -95.393 Base-Backbone interact. energy: 0.231 local terms energy: -108.170481 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -24.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -270.459031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.459031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.459031 (E_RNA) where: Base-Base interactions energy: -170.462 where: short stacking energy: -81.520 Base-Backbone interact. energy: -1.584 local terms energy: -98.412793 where: bonds (distance) C4'-P energy: -15.332 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -11.473 tors. eta vs tors. theta energy: -28.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -234.434533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.434533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.434533 (E_RNA) where: Base-Base interactions energy: -145.822 where: short stacking energy: -67.413 Base-Backbone interact. energy: -0.258 local terms energy: -88.354443 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -14.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -107.919822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.919822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.919822 (E_RNA) where: Base-Base interactions energy: -49.227 where: short stacking energy: -38.676 Base-Backbone interact. energy: -0.225 local terms energy: -58.468386 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -13.335 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -7.249 tors. eta vs tors. theta energy: -1.204 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: 8 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -105.672324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.672324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.672324 (E_RNA) where: Base-Base interactions energy: -34.360 where: short stacking energy: -28.102 Base-Backbone interact. energy: -0.139 local terms energy: -71.173314 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -9.848 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -392.278996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.278996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.278996 (E_RNA) where: Base-Base interactions energy: -273.138 where: short stacking energy: -119.165 Base-Backbone interact. energy: -0.221 local terms energy: -118.920029 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -388.632470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.632470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.632470 (E_RNA) where: Base-Base interactions energy: -262.582 where: short stacking energy: -120.340 Base-Backbone interact. energy: -0.008 local terms energy: -126.042417 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -38.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -374.359766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.359766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.359766 (E_RNA) where: Base-Base interactions energy: -249.273 where: short stacking energy: -114.176 Base-Backbone interact. energy: -1.063 local terms energy: -124.023400 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -367.256550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.256550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.256550 (E_RNA) where: Base-Base interactions energy: -256.851 where: short stacking energy: -106.725 Base-Backbone interact. energy: -0.044 local terms energy: -110.360899 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -12.855 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -353.513805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.513805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.513805 (E_RNA) where: Base-Base interactions energy: -234.379 where: short stacking energy: -99.437 Base-Backbone interact. energy: -0.359 local terms energy: -118.776006 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -32.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -340.286500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.286500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.286500 (E_RNA) where: Base-Base interactions energy: -227.988 where: short stacking energy: -104.260 Base-Backbone interact. energy: -0.268 local terms energy: -112.030119 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -31.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -247.848389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.848389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.848389 (E_RNA) where: Base-Base interactions energy: -164.092 where: short stacking energy: -65.628 Base-Backbone interact. energy: 1.927 local terms energy: -85.682768 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -14.419 tors. eta vs tors. theta energy: -9.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -227.959586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.959586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.959586 (E_RNA) where: Base-Base interactions energy: -144.208 where: short stacking energy: -66.061 Base-Backbone interact. energy: -1.052 local terms energy: -82.699675 where: bonds (distance) C4'-P energy: -17.447 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -17.385 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: 293 Temperature: 1.300000 Total energy: -135.186142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.186142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.186142 (E_RNA) where: Base-Base interactions energy: -75.936 where: short stacking energy: -48.352 Base-Backbone interact. energy: -0.586 local terms energy: -58.664167 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -18.908 flat angles C4'-P-C4' energy: -10.984 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -4.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -104.059265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.059265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.059265 (E_RNA) where: Base-Base interactions energy: -35.775 where: short stacking energy: -33.693 Base-Backbone interact. energy: -0.091 local terms energy: -68.192952 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -16.670 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -3.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -388.713735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.713735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.713735 (E_RNA) where: Base-Base interactions energy: -261.894 where: short stacking energy: -109.555 Base-Backbone interact. energy: -0.293 local terms energy: -126.526612 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -20.320 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: 2, replica: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -387.234660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.234660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.234660 (E_RNA) where: Base-Base interactions energy: -264.590 where: short stacking energy: -125.290 Base-Backbone interact. energy: -0.003 local terms energy: -122.641946 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -28.778 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -36.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -369.872760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.872760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.872760 (E_RNA) where: Base-Base interactions energy: -259.246 where: short stacking energy: -109.243 Base-Backbone interact. energy: -0.077 local terms energy: -110.549437 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -19.009 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -16.837 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: 294 Temperature: 1.050000 Total energy: -377.938868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.938868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.938868 (E_RNA) where: Base-Base interactions energy: -247.524 where: short stacking energy: -104.524 Base-Backbone interact. energy: -0.317 local terms energy: -130.097979 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -38.307 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: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -327.522745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.522745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.522745 (E_RNA) where: Base-Base interactions energy: -215.333 where: short stacking energy: -83.770 Base-Backbone interact. energy: -0.020 local terms energy: -112.169952 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -24.501 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -30.175 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: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -358.060990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.060990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.060990 (E_RNA) where: Base-Base interactions energy: -239.158 where: short stacking energy: -110.107 Base-Backbone interact. energy: -0.047 local terms energy: -118.855772 where: bonds (distance) C4'-P energy: -20.196 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -33.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -251.346881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.346881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.346881 (E_RNA) where: Base-Base interactions energy: -157.585 where: short stacking energy: -64.228 Base-Backbone interact. energy: -0.359 local terms energy: -93.402928 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -11.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -230.421777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.421777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.421777 (E_RNA) where: Base-Base interactions energy: -134.120 where: short stacking energy: -70.572 Base-Backbone interact. energy: -0.566 local terms energy: -95.736302 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -13.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -109.620229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.620229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.620229 (E_RNA) where: Base-Base interactions energy: -35.199 where: short stacking energy: -20.837 Base-Backbone interact. energy: -0.225 local terms energy: -74.196088 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -17.736 flat angles P-C4'-P energy: -6.501 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -105.750421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.750421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.750421 (E_RNA) where: Base-Base interactions energy: -39.262 where: short stacking energy: -32.951 Base-Backbone interact. energy: -0.218 local terms energy: -66.270566 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -19.728 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: 3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -393.428825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.428825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.428825 (E_RNA) where: Base-Base interactions energy: -261.707 where: short stacking energy: -122.111 Base-Backbone interact. energy: 0.878 local terms energy: -132.600473 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -38.277 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -382.871328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.871328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.871328 (E_RNA) where: Base-Base interactions energy: -256.299 where: short stacking energy: -118.506 Base-Backbone interact. energy: -0.908 local terms energy: -125.664233 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -380.553145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.553145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.553145 (E_RNA) where: Base-Base interactions energy: -264.320 where: short stacking energy: -117.604 Base-Backbone interact. energy: 1.630 local terms energy: -117.862542 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -18.467 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: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -368.850965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.850965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.850965 (E_RNA) where: Base-Base interactions energy: -252.859 where: short stacking energy: -114.404 Base-Backbone interact. energy: -0.003 local terms energy: -115.989341 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -332.567426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.567426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.567426 (E_RNA) where: Base-Base interactions energy: -235.960 where: short stacking energy: -97.362 Base-Backbone interact. energy: -0.643 local terms energy: -95.964411 where: bonds (distance) C4'-P energy: -7.640 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -15.115 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: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -347.100946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.100946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.100946 (E_RNA) where: Base-Base interactions energy: -241.192 where: short stacking energy: -97.626 Base-Backbone interact. energy: 0.244 local terms energy: -106.152754 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -17.369 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -14.080 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: 7, replica: 4 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -263.339932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.339932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.339932 (E_RNA) where: Base-Base interactions energy: -180.508 where: short stacking energy: -71.660 Base-Backbone interact. energy: 0.069 local terms energy: -82.901102 where: bonds (distance) C4'-P energy: -16.349 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -8.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -242.415643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.415643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.415643 (E_RNA) where: Base-Base interactions energy: -146.297 where: short stacking energy: -74.411 Base-Backbone interact. energy: -1.258 local terms energy: -94.860895 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -19.483 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: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -113.857228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.857228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.857228 (E_RNA) where: Base-Base interactions energy: -41.427 where: short stacking energy: -36.639 Base-Backbone interact. energy: -0.559 local terms energy: -71.871088 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -19.155 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: 0.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -102.572027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.572027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.572027 (E_RNA) where: Base-Base interactions energy: -24.245 where: short stacking energy: -21.897 Base-Backbone interact. energy: -0.213 local terms energy: -78.114049 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -9.677 tors. eta vs tors. theta energy: -2.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -399.842826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.842826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.842826 (E_RNA) where: Base-Base interactions energy: -270.840 where: short stacking energy: -123.403 Base-Backbone interact. energy: -0.678 local terms energy: -128.324868 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -38.514 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: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -385.552596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.552596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.552596 (E_RNA) where: Base-Base interactions energy: -252.388 where: short stacking energy: -117.029 Base-Backbone interact. energy: -0.471 local terms energy: -132.693256 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -36.809 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: 7 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -383.549352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.549352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.549352 (E_RNA) where: Base-Base interactions energy: -260.031 where: short stacking energy: -117.478 Base-Backbone interact. energy: -0.021 local terms energy: -123.497196 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -375.229631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.229631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.229631 (E_RNA) where: Base-Base interactions energy: -255.549 where: short stacking energy: -117.950 Base-Backbone interact. energy: -0.035 local terms energy: -119.646322 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -17.494 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: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -357.008628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.008628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.008628 (E_RNA) where: Base-Base interactions energy: -241.130 where: short stacking energy: -110.895 Base-Backbone interact. energy: 0.258 local terms energy: -116.136290 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -32.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -326.467235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.467235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.467235 (E_RNA) where: Base-Base interactions energy: -225.147 where: short stacking energy: -89.591 Base-Backbone interact. energy: -0.595 local terms energy: -100.726059 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -21.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -201.715085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.715085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.715085 (E_RNA) where: Base-Base interactions energy: -118.959 where: short stacking energy: -68.875 Base-Backbone interact. energy: 1.215 local terms energy: -83.970385 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -11.784 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: 296 Temperature: 1.250000 Total energy: -233.146687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.146687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.146687 (E_RNA) where: Base-Base interactions energy: -156.917 where: short stacking energy: -69.608 Base-Backbone interact. energy: 0.509 local terms energy: -76.738819 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -127.221852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.221852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.221852 (E_RNA) where: Base-Base interactions energy: -47.711 where: short stacking energy: -42.446 Base-Backbone interact. energy: 0.355 local terms energy: -79.866196 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -2.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -98.157434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.157434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.157434 (E_RNA) where: Base-Base interactions energy: -31.280 where: short stacking energy: -29.259 Base-Backbone interact. energy: -0.154 local terms energy: -66.723355 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -392.507214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.507214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.507214 (E_RNA) where: Base-Base interactions energy: -268.642 where: short stacking energy: -110.941 Base-Backbone interact. energy: -0.742 local terms energy: -123.123570 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -20.341 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: 7 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -388.779696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.779696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.779696 (E_RNA) where: Base-Base interactions energy: -265.625 where: short stacking energy: -123.424 Base-Backbone interact. energy: -0.599 local terms energy: -122.554832 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -18.512 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: 3, replica: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -378.197420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.197420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.197420 (E_RNA) where: Base-Base interactions energy: -262.127 where: short stacking energy: -120.592 Base-Backbone interact. energy: -0.467 local terms energy: -115.602667 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -34.893 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: 3 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -363.609739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.609739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.609739 (E_RNA) where: Base-Base interactions energy: -252.228 where: short stacking energy: -116.874 Base-Backbone interact. energy: -0.297 local terms energy: -111.084493 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -351.749779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.749779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.749779 (E_RNA) where: Base-Base interactions energy: -237.373 where: short stacking energy: -99.011 Base-Backbone interact. energy: -0.280 local terms energy: -114.096884 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -29.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -332.654170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.654170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.654170 (E_RNA) where: Base-Base interactions energy: -225.108 where: short stacking energy: -89.554 Base-Backbone interact. energy: -0.376 local terms energy: -107.170699 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -26.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -208.788209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.788209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.788209 (E_RNA) where: Base-Base interactions energy: -128.738 where: short stacking energy: -57.896 Base-Backbone interact. energy: -0.447 local terms energy: -79.603255 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -11.201 tors. eta vs tors. theta energy: -9.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -241.917894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.917894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.917894 (E_RNA) where: Base-Base interactions energy: -165.621 where: short stacking energy: -72.473 Base-Backbone interact. energy: -0.424 local terms energy: -75.872678 where: bonds (distance) C4'-P energy: -12.773 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -13.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -106.153085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.153085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.153085 (E_RNA) where: Base-Base interactions energy: -39.019 where: short stacking energy: -34.161 Base-Backbone interact. energy: -0.202 local terms energy: -66.932297 where: bonds (distance) C4'-P energy: -10.664 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -10.936 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: 10, replica: 8 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -158.746022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.746022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.746022 (E_RNA) where: Base-Base interactions energy: -82.376 where: short stacking energy: -43.321 Base-Backbone interact. energy: -0.117 local terms energy: -76.253154 where: bonds (distance) C4'-P energy: -11.162 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -17.656 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -6.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -392.233517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.233517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.233517 (E_RNA) where: Base-Base interactions energy: -261.440 where: short stacking energy: -116.658 Base-Backbone interact. energy: -0.100 local terms energy: -130.693889 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -36.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -384.187061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.187061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.187061 (E_RNA) where: Base-Base interactions energy: -258.305 where: short stacking energy: -115.274 Base-Backbone interact. energy: -0.002 local terms energy: -125.879959 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -375.667825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.667825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.667825 (E_RNA) where: Base-Base interactions energy: -257.722 where: short stacking energy: -111.144 Base-Backbone interact. energy: -1.122 local terms energy: -116.824184 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -373.268084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.268084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.268084 (E_RNA) where: Base-Base interactions energy: -251.133 where: short stacking energy: -119.652 Base-Backbone interact. energy: -0.734 local terms energy: -121.401183 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -26.117 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -12.857 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: 5, replica: 5 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -328.704500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.704500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.704500 (E_RNA) where: Base-Base interactions energy: -225.998 where: short stacking energy: -104.886 Base-Backbone interact. energy: 2.830 local terms energy: -105.536316 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -18.429 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -30.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -349.668614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.668614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.668614 (E_RNA) where: Base-Base interactions energy: -244.311 where: short stacking energy: -115.137 Base-Backbone interact. energy: -0.266 local terms energy: -105.091562 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -9.298 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -271.757848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.757848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.757848 (E_RNA) where: Base-Base interactions energy: -170.725 where: short stacking energy: -78.931 Base-Backbone interact. energy: 0.080 local terms energy: -101.113247 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -24.267 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: 4 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -308.754294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.754294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.754294 (E_RNA) where: Base-Base interactions energy: -216.592 where: short stacking energy: -87.472 Base-Backbone interact. energy: -0.118 local terms energy: -92.044584 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -7.636 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -128.075663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.075663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.075663 (E_RNA) where: Base-Base interactions energy: -53.746 where: short stacking energy: -44.159 Base-Backbone interact. energy: -0.159 local terms energy: -74.171194 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -3.710 tors. eta vs tors. theta energy: -2.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -104.051043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.051043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.051043 (E_RNA) where: Base-Base interactions energy: -43.727 where: short stacking energy: -29.419 Base-Backbone interact. energy: 0.014 local terms energy: -60.338155 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -11.532 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -2.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -389.571685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.571685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.571685 (E_RNA) where: Base-Base interactions energy: -268.575 where: short stacking energy: -124.645 Base-Backbone interact. energy: -0.003 local terms energy: -120.994201 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -16.469 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: 2, replica: 9 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -376.704977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.704977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.704977 (E_RNA) where: Base-Base interactions energy: -262.434 where: short stacking energy: -116.023 Base-Backbone interact. energy: -0.837 local terms energy: -113.434443 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -367.800303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.800303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.800303 (E_RNA) where: Base-Base interactions energy: -248.504 where: short stacking energy: -106.956 Base-Backbone interact. energy: -0.250 local terms energy: -119.046648 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -365.228301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.228301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.228301 (E_RNA) where: Base-Base interactions energy: -249.439 where: short stacking energy: -114.658 Base-Backbone interact. energy: -0.050 local terms energy: -115.739360 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -326.102873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.102873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.102873 (E_RNA) where: Base-Base interactions energy: -214.830 where: short stacking energy: -92.048 Base-Backbone interact. energy: -0.225 local terms energy: -111.046996 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -19.649 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -350.719334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.719334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.719334 (E_RNA) where: Base-Base interactions energy: -248.804 where: short stacking energy: -100.812 Base-Backbone interact. energy: -0.085 local terms energy: -101.831059 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -31.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -264.389394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.389394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.389394 (E_RNA) where: Base-Base interactions energy: -165.866 where: short stacking energy: -84.393 Base-Backbone interact. energy: -0.060 local terms energy: -98.463963 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -19.627 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -302.784525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.784525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.784525 (E_RNA) where: Base-Base interactions energy: -206.902 where: short stacking energy: -84.020 Base-Backbone interact. energy: -0.446 local terms energy: -95.436557 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -24.635 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: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -109.418657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.418657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.418657 (E_RNA) where: Base-Base interactions energy: -39.496 where: short stacking energy: -38.851 Base-Backbone interact. energy: -1.871 local terms energy: -68.052163 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -15.794 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -16.288 tors. eta vs tors. theta energy: -1.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -106.969780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.969780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.969780 (E_RNA) where: Base-Base interactions energy: -41.061 where: short stacking energy: -30.536 Base-Backbone interact. energy: 1.576 local terms energy: -67.484518 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -8.303 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: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -383.324280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.324280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.324280 (E_RNA) where: Base-Base interactions energy: -260.637 where: short stacking energy: -110.325 Base-Backbone interact. energy: -0.260 local terms energy: -122.426764 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -385.217748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.217748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.217748 (E_RNA) where: Base-Base interactions energy: -259.118 where: short stacking energy: -124.193 Base-Backbone interact. energy: -0.253 local terms energy: -125.846799 where: bonds (distance) C4'-P energy: -23.952 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -38.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -381.081011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.081011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.081011 (E_RNA) where: Base-Base interactions energy: -259.269 where: short stacking energy: -115.496 Base-Backbone interact. energy: -0.322 local terms energy: -121.490891 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -368.450264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.450264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.450264 (E_RNA) where: Base-Base interactions energy: -254.234 where: short stacking energy: -115.683 Base-Backbone interact. energy: -0.630 local terms energy: -113.586956 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -13.997 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -35.797 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: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -375.482830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.482830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.482830 (E_RNA) where: Base-Base interactions energy: -256.823 where: short stacking energy: -110.146 Base-Backbone interact. energy: -0.038 local terms energy: -118.622496 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -35.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -341.244849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.244849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.244849 (E_RNA) where: Base-Base interactions energy: -228.862 where: short stacking energy: -90.359 Base-Backbone interact. energy: -0.016 local terms energy: -112.366895 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -30.194 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: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -285.653474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.653474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.653474 (E_RNA) where: Base-Base interactions energy: -176.355 where: short stacking energy: -84.168 Base-Backbone interact. energy: -1.336 local terms energy: -107.962243 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -24.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -205.407662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.407662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.407662 (E_RNA) where: Base-Base interactions energy: -123.753 where: short stacking energy: -50.105 Base-Backbone interact. energy: -0.597 local terms energy: -81.058310 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -5.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -110.032341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.032341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.032341 (E_RNA) where: Base-Base interactions energy: -44.838 where: short stacking energy: -34.067 Base-Backbone interact. energy: 1.459 local terms energy: -66.653882 where: bonds (distance) C4'-P energy: -14.436 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: 2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -115.425173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.425173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.425173 (E_RNA) where: Base-Base interactions energy: -53.805 where: short stacking energy: -44.975 Base-Backbone interact. energy: -0.202 local terms energy: -61.417920 where: bonds (distance) C4'-P energy: -10.782 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -15.774 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: 0.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -392.544833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.544833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.544833 (E_RNA) where: Base-Base interactions energy: -262.599 where: short stacking energy: -119.757 Base-Backbone interact. energy: -0.016 local terms energy: -129.930161 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -35.068 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: 7 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -387.067023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.067023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.067023 (E_RNA) where: Base-Base interactions energy: -263.550 where: short stacking energy: -119.188 Base-Backbone interact. energy: -1.812 local terms energy: -121.705102 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.701 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -36.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -381.474289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.474289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.474289 (E_RNA) where: Base-Base interactions energy: -255.830 where: short stacking energy: -110.549 Base-Backbone interact. energy: -0.125 local terms energy: -125.518694 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -20.151 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: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -375.478910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.478910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.478910 (E_RNA) where: Base-Base interactions energy: -249.234 where: short stacking energy: -114.054 Base-Backbone interact. energy: -0.631 local terms energy: -125.614329 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -36.261 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: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -362.600232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.600232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.600232 (E_RNA) where: Base-Base interactions energy: -243.925 where: short stacking energy: -108.598 Base-Backbone interact. energy: -0.028 local terms energy: -118.647573 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -324.247445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.247445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.247445 (E_RNA) where: Base-Base interactions energy: -223.411 where: short stacking energy: -95.192 Base-Backbone interact. energy: -0.117 local terms energy: -100.719515 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -16.583 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -28.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -268.788466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.788466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.788466 (E_RNA) where: Base-Base interactions energy: -167.383 where: short stacking energy: -82.721 Base-Backbone interact. energy: -0.350 local terms energy: -101.054805 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -9.058 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: 8, replica: 4 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -211.677448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.677448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.677448 (E_RNA) where: Base-Base interactions energy: -120.052 where: short stacking energy: -59.428 Base-Backbone interact. energy: 1.039 local terms energy: -92.664642 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -6.738 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -116.485299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.485299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.485299 (E_RNA) where: Base-Base interactions energy: -40.571 where: short stacking energy: -34.686 Base-Backbone interact. energy: -0.297 local terms energy: -75.617183 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -13.511 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -2.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -100.211586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.211586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.211586 (E_RNA) where: Base-Base interactions energy: -30.520 where: short stacking energy: -30.446 Base-Backbone interact. energy: -0.169 local terms energy: -69.523129 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -9.190 tors. eta vs tors. theta energy: -1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -393.431151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.431151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.431151 (E_RNA) where: Base-Base interactions energy: -266.999 where: short stacking energy: -121.645 Base-Backbone interact. energy: -0.029 local terms energy: -126.402609 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -22.509 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -37.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -376.839142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.839142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.839142 (E_RNA) where: Base-Base interactions energy: -256.591 where: short stacking energy: -115.710 Base-Backbone interact. energy: 1.161 local terms energy: -121.408905 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -18.948 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: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -380.617177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.617177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.617177 (E_RNA) where: Base-Base interactions energy: -259.987 where: short stacking energy: -113.112 Base-Backbone interact. energy: -0.119 local terms energy: -120.510897 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -34.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -382.614113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.614113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.614113 (E_RNA) where: Base-Base interactions energy: -258.133 where: short stacking energy: -113.821 Base-Backbone interact. energy: -0.159 local terms energy: -124.322474 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -36.896 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -348.121695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.121695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.121695 (E_RNA) where: Base-Base interactions energy: -239.665 where: short stacking energy: -106.339 Base-Backbone interact. energy: -0.542 local terms energy: -107.914830 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -328.028965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.028965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.028965 (E_RNA) where: Base-Base interactions energy: -221.393 where: short stacking energy: -89.202 Base-Backbone interact. energy: -0.641 local terms energy: -105.994304 where: bonds (distance) C4'-P energy: -17.609 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -28.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -255.632994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.632994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.632994 (E_RNA) where: Base-Base interactions energy: -160.664 where: short stacking energy: -69.933 Base-Backbone interact. energy: -0.257 local terms energy: -94.712564 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -14.880 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -18.921 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: 4 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -213.699510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.699510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.699510 (E_RNA) where: Base-Base interactions energy: -129.178 where: short stacking energy: -48.950 Base-Backbone interact. energy: -0.470 local terms energy: -84.052086 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -22.356 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -9.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -102.953942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.953942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.953942 (E_RNA) where: Base-Base interactions energy: -38.470 where: short stacking energy: -37.980 Base-Backbone interact. energy: -0.787 local terms energy: -63.697466 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -12.106 flat angles P-C4'-P energy: -10.620 tors. eta vs tors. theta energy: 0.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -100.445797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.445797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.445797 (E_RNA) where: Base-Base interactions energy: -36.361 where: short stacking energy: -35.470 Base-Backbone interact. energy: -0.245 local terms energy: -63.840437 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -10.532 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: 7 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -394.591762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.591762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.591762 (E_RNA) where: Base-Base interactions energy: -269.591 where: short stacking energy: -118.311 Base-Backbone interact. energy: -0.755 local terms energy: -124.245156 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -39.332 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: 303 Temperature: 0.950000 Total energy: -386.327272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.327272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.327272 (E_RNA) where: Base-Base interactions energy: -260.159 where: short stacking energy: -116.505 Base-Backbone interact. energy: -2.183 local terms energy: -123.985435 where: bonds (distance) C4'-P energy: -21.926 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -19.178 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: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -373.550558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.550558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.550558 (E_RNA) where: Base-Base interactions energy: -254.064 where: short stacking energy: -118.863 Base-Backbone interact. energy: -1.555 local terms energy: -117.931642 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -34.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -383.034336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.034336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.034336 (E_RNA) where: Base-Base interactions energy: -255.798 where: short stacking energy: -114.906 Base-Backbone interact. energy: -0.619 local terms energy: -126.617402 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -366.436245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.436245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.436245 (E_RNA) where: Base-Base interactions energy: -257.159 where: short stacking energy: -116.703 Base-Backbone interact. energy: -0.002 local terms energy: -109.275314 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -342.307468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.307468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.307468 (E_RNA) where: Base-Base interactions energy: -219.342 where: short stacking energy: -86.919 Base-Backbone interact. energy: -0.776 local terms energy: -122.188795 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -31.092 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: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -266.646665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.646665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.646665 (E_RNA) where: Base-Base interactions energy: -175.038 where: short stacking energy: -77.449 Base-Backbone interact. energy: -0.662 local terms energy: -90.947083 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -16.817 flat angles P-C4'-P energy: -16.000 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: 8, replica: 4 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -217.699347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.699347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.699347 (E_RNA) where: Base-Base interactions energy: -132.759 where: short stacking energy: -55.734 Base-Backbone interact. energy: -0.276 local terms energy: -84.664940 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -7.115 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: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -128.243163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.243163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.243163 (E_RNA) where: Base-Base interactions energy: -60.894 where: short stacking energy: -36.933 Base-Backbone interact. energy: 2.119 local terms energy: -69.467868 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -14.566 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: 2.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -99.925120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.925120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.925120 (E_RNA) where: Base-Base interactions energy: -37.601 where: short stacking energy: -35.328 Base-Backbone interact. energy: -0.306 local terms energy: -62.018190 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -11.762 flat angles P-C4'-P energy: -11.253 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: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -401.505156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.505156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.505156 (E_RNA) where: Base-Base interactions energy: -269.848 where: short stacking energy: -122.541 Base-Backbone interact. energy: -1.223 local terms energy: -130.434991 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -18.704 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: 7 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -399.777798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.777798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.777798 (E_RNA) where: Base-Base interactions energy: -266.163 where: short stacking energy: -121.973 Base-Backbone interact. energy: -0.172 local terms energy: -133.442758 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -38.126 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: 3, replica: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -375.872572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.872572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.872572 (E_RNA) where: Base-Base interactions energy: -256.480 where: short stacking energy: -109.026 Base-Backbone interact. energy: -0.100 local terms energy: -119.292414 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -35.665 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: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -372.114925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.114925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.114925 (E_RNA) where: Base-Base interactions energy: -245.358 where: short stacking energy: -112.078 Base-Backbone interact. energy: -0.288 local terms energy: -126.468781 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -371.833790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.833790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.833790 (E_RNA) where: Base-Base interactions energy: -256.739 where: short stacking energy: -113.052 Base-Backbone interact. energy: -0.030 local terms energy: -115.064309 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -327.926728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.926728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.926728 (E_RNA) where: Base-Base interactions energy: -228.270 where: short stacking energy: -105.999 Base-Backbone interact. energy: -0.322 local terms energy: -99.335116 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -8.661 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: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -269.265663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.265663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.265663 (E_RNA) where: Base-Base interactions energy: -173.267 where: short stacking energy: -82.884 Base-Backbone interact. energy: -0.016 local terms energy: -95.982201 where: bonds (distance) C4'-P energy: -14.254 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -21.171 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -23.546 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: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -244.324083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.324083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.324083 (E_RNA) where: Base-Base interactions energy: -154.600 where: short stacking energy: -73.809 Base-Backbone interact. energy: -0.121 local terms energy: -89.604059 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -13.556 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: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -139.784169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.784169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.784169 (E_RNA) where: Base-Base interactions energy: -72.041 where: short stacking energy: -32.822 Base-Backbone interact. energy: 1.586 local terms energy: -69.328723 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -18.262 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -3.345 tors. eta vs tors. theta energy: -5.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -115.706266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.706266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.706266 (E_RNA) where: Base-Base interactions energy: -46.894 where: short stacking energy: -41.402 Base-Backbone interact. energy: -1.345 local terms energy: -67.466527 where: bonds (distance) C4'-P energy: -12.580 bonds (distance) P-C4' energy: -15.435 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -9.242 tors. eta vs tors. theta energy: -5.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -395.220058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.220058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.220058 (E_RNA) where: Base-Base interactions energy: -281.657 where: short stacking energy: -122.155 Base-Backbone interact. energy: -0.207 local terms energy: -113.355734 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -18.133 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -394.966629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.966629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.966629 (E_RNA) where: Base-Base interactions energy: -270.241 where: short stacking energy: -119.194 Base-Backbone interact. energy: -0.003 local terms energy: -124.722174 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -37.595 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: 3, replica: 7 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -384.239189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.239189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.239189 (E_RNA) where: Base-Base interactions energy: -262.214 where: short stacking energy: -110.452 Base-Backbone interact. energy: -0.014 local terms energy: -122.011552 where: bonds (distance) C4'-P energy: -19.438 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -38.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -358.293255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.293255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.293255 (E_RNA) where: Base-Base interactions energy: -245.120 where: short stacking energy: -102.988 Base-Backbone interact. energy: -0.199 local terms energy: -112.973433 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -18.123 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -359.277337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.277337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.277337 (E_RNA) where: Base-Base interactions energy: -248.358 where: short stacking energy: -111.323 Base-Backbone interact. energy: -0.040 local terms energy: -110.878655 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -16.292 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -13.556 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: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -313.926528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.926528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.926528 (E_RNA) where: Base-Base interactions energy: -205.842 where: short stacking energy: -81.676 Base-Backbone interact. energy: -1.309 local terms energy: -106.775169 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -294.226198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.226198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.226198 (E_RNA) where: Base-Base interactions energy: -192.827 where: short stacking energy: -86.549 Base-Backbone interact. energy: -0.797 local terms energy: -100.602210 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -251.830646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.830646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.830646 (E_RNA) where: Base-Base interactions energy: -154.683 where: short stacking energy: -71.275 Base-Backbone interact. energy: -0.018 local terms energy: -97.130406 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -19.721 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -19.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -107.962833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.962833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.962833 (E_RNA) where: Base-Base interactions energy: -34.227 where: short stacking energy: -29.240 Base-Backbone interact. energy: -1.324 local terms energy: -72.412026 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: 1.435 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: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -104.498033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.498033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.498033 (E_RNA) where: Base-Base interactions energy: -29.728 where: short stacking energy: -28.439 Base-Backbone interact. energy: 0.460 local terms energy: -75.230185 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -8.594 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -390.438664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.438664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.438664 (E_RNA) where: Base-Base interactions energy: -263.593 where: short stacking energy: -124.727 Base-Backbone interact. energy: -1.165 local terms energy: -125.680289 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -37.131 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: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -397.338688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.338688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.338688 (E_RNA) where: Base-Base interactions energy: -270.554 where: short stacking energy: -129.768 Base-Backbone interact. energy: -0.005 local terms energy: -126.780218 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -377.301182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.301182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.301182 (E_RNA) where: Base-Base interactions energy: -256.835 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.642 local terms energy: -119.824036 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -375.800387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.800387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.800387 (E_RNA) where: Base-Base interactions energy: -255.715 where: short stacking energy: -122.552 Base-Backbone interact. energy: 1.002 local terms energy: -121.087477 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -33.048 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: 5, replica: 2 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -366.684158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.684158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.684158 (E_RNA) where: Base-Base interactions energy: -256.297 where: short stacking energy: -118.213 Base-Backbone interact. energy: -0.052 local terms energy: -110.335995 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -33.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -335.255672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.255672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.255672 (E_RNA) where: Base-Base interactions energy: -232.210 where: short stacking energy: -104.506 Base-Backbone interact. energy: -0.287 local terms energy: -102.758900 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -30.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -263.759514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.759514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.759514 (E_RNA) where: Base-Base interactions energy: -165.813 where: short stacking energy: -74.679 Base-Backbone interact. energy: 0.130 local terms energy: -98.076027 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -16.861 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -21.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -296.374353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.374353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.374353 (E_RNA) where: Base-Base interactions energy: -195.653 where: short stacking energy: -90.119 Base-Backbone interact. energy: -0.291 local terms energy: -100.430376 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -23.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -129.572683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.572683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.572683 (E_RNA) where: Base-Base interactions energy: -60.372 where: short stacking energy: -50.137 Base-Backbone interact. energy: 1.110 local terms energy: -70.310726 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -9.042 flat angles P-C4'-P energy: -10.389 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -101.733550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.733550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.733550 (E_RNA) where: Base-Base interactions energy: -44.613 where: short stacking energy: -21.307 Base-Backbone interact. energy: -0.338 local terms energy: -56.783096 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -7.664 tors. eta vs tors. theta energy: 9.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -389.014636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.014636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.014636 (E_RNA) where: Base-Base interactions energy: -259.957 where: short stacking energy: -118.070 Base-Backbone interact. energy: -0.085 local terms energy: -128.972644 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -35.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -393.095602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.095602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.095602 (E_RNA) where: Base-Base interactions energy: -264.063 where: short stacking energy: -120.293 Base-Backbone interact. energy: -1.355 local terms energy: -127.677953 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -18.262 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: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -386.200289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.200289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.200289 (E_RNA) where: Base-Base interactions energy: -263.042 where: short stacking energy: -114.897 Base-Backbone interact. energy: -0.241 local terms energy: -122.916661 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -31.810 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: 2 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -366.434370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.434370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.434370 (E_RNA) where: Base-Base interactions energy: -253.423 where: short stacking energy: -110.906 Base-Backbone interact. energy: -0.529 local terms energy: -112.482080 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -35.189 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: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -369.692681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.692681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.692681 (E_RNA) where: Base-Base interactions energy: -248.610 where: short stacking energy: -112.656 Base-Backbone interact. energy: 0.233 local terms energy: -121.315231 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -285.447695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.447695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.447695 (E_RNA) where: Base-Base interactions energy: -178.661 where: short stacking energy: -81.288 Base-Backbone interact. energy: -0.076 local terms energy: -106.711121 where: bonds (distance) C4'-P energy: -14.210 bonds (distance) P-C4' energy: -24.471 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -316.891161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.891161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.891161 (E_RNA) where: Base-Base interactions energy: -210.283 where: short stacking energy: -93.003 Base-Backbone interact. energy: 0.193 local terms energy: -106.801532 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -298.634813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.634813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.634813 (E_RNA) where: Base-Base interactions energy: -193.149 where: short stacking energy: -88.215 Base-Backbone interact. energy: -1.005 local terms energy: -104.481305 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -15.523 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -106.639303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.639303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.639303 (E_RNA) where: Base-Base interactions energy: -30.536 where: short stacking energy: -21.387 Base-Backbone interact. energy: 0.380 local terms energy: -76.482512 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: 4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -113.580820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.580820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.580820 (E_RNA) where: Base-Base interactions energy: -44.859 where: short stacking energy: -31.880 Base-Backbone interact. energy: 0.078 local terms energy: -68.799715 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -19.071 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -2.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -393.746362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.746362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.746362 (E_RNA) where: Base-Base interactions energy: -262.385 where: short stacking energy: -120.448 Base-Backbone interact. energy: -0.014 local terms energy: -131.347763 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -397.909612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.909612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.909612 (E_RNA) where: Base-Base interactions energy: -263.716 where: short stacking energy: -124.281 Base-Backbone interact. energy: 0.704 local terms energy: -134.896848 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -39.013 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: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -386.690877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.690877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.690877 (E_RNA) where: Base-Base interactions energy: -263.762 where: short stacking energy: -114.868 Base-Backbone interact. energy: -0.003 local terms energy: -122.926334 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -384.370348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.370348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.370348 (E_RNA) where: Base-Base interactions energy: -258.995 where: short stacking energy: -113.032 Base-Backbone interact. energy: -0.071 local terms energy: -125.304409 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -33.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -355.546909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.546909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.546909 (E_RNA) where: Base-Base interactions energy: -246.501 where: short stacking energy: -108.023 Base-Backbone interact. energy: -0.145 local terms energy: -108.901333 where: bonds (distance) C4'-P energy: -16.090 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -33.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -277.160039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.160039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.160039 (E_RNA) where: Base-Base interactions energy: -177.381 where: short stacking energy: -95.139 Base-Backbone interact. energy: 0.589 local terms energy: -100.368179 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -15.759 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -23.605 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: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -287.042404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.042404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.042404 (E_RNA) where: Base-Base interactions energy: -195.851 where: short stacking energy: -84.570 Base-Backbone interact. energy: -0.013 local terms energy: -91.178295 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -20.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -305.637935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.637935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.637935 (E_RNA) where: Base-Base interactions energy: -203.934 where: short stacking energy: -93.627 Base-Backbone interact. energy: -0.103 local terms energy: -101.600705 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -9.683 tors. eta vs tors. theta energy: -30.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -114.379009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.379009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.379009 (E_RNA) where: Base-Base interactions energy: -46.224 where: short stacking energy: -33.389 Base-Backbone interact. energy: -0.586 local terms energy: -67.569286 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -7.722 tors. eta vs tors. theta energy: 0.157 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: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -102.061409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.061409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.061409 (E_RNA) where: Base-Base interactions energy: -40.652 where: short stacking energy: -40.498 Base-Backbone interact. energy: -0.153 local terms energy: -61.256652 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -392.474424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.474424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.474424 (E_RNA) where: Base-Base interactions energy: -265.261 where: short stacking energy: -117.558 Base-Backbone interact. energy: 1.199 local terms energy: -128.412529 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -36.426 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: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -390.369894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.369894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.369894 (E_RNA) where: Base-Base interactions energy: -264.650 where: short stacking energy: -117.902 Base-Backbone interact. energy: -0.010 local terms energy: -125.709490 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -36.605 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: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -377.837267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.837267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.837267 (E_RNA) where: Base-Base interactions energy: -256.409 where: short stacking energy: -122.959 Base-Backbone interact. energy: -0.336 local terms energy: -121.091980 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -16.629 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: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -361.060550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.060550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.060550 (E_RNA) where: Base-Base interactions energy: -248.044 where: short stacking energy: -110.340 Base-Backbone interact. energy: -0.868 local terms energy: -112.149001 where: bonds (distance) C4'-P energy: -15.582 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -13.193 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: 5, replica: 9 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -363.605486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.605486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.605486 (E_RNA) where: Base-Base interactions energy: -255.906 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.008 local terms energy: -107.691341 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -11.421 flat angles C4'-P-C4' energy: -25.338 flat angles P-C4'-P energy: -14.760 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: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -311.275191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.275191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.275191 (E_RNA) where: Base-Base interactions energy: -208.690 where: short stacking energy: -85.664 Base-Backbone interact. energy: 0.094 local terms energy: -102.679964 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -28.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -269.455701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.455701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.455701 (E_RNA) where: Base-Base interactions energy: -174.857 where: short stacking energy: -80.208 Base-Backbone interact. energy: 3.274 local terms energy: -97.873048 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -19.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -336.279142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.279142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.279142 (E_RNA) where: Base-Base interactions energy: -232.580 where: short stacking energy: -95.448 Base-Backbone interact. energy: -0.189 local terms energy: -103.510144 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -14.420 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: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -136.142140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.142140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.142140 (E_RNA) where: Base-Base interactions energy: -70.401 where: short stacking energy: -42.480 Base-Backbone interact. energy: 0.890 local terms energy: -66.630744 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -8.786 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: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -108.925292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.925292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.925292 (E_RNA) where: Base-Base interactions energy: -46.831 where: short stacking energy: -31.669 Base-Backbone interact. energy: -0.459 local terms energy: -61.635247 where: bonds (distance) C4'-P energy: -10.513 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -5.069 tors. eta vs tors. theta energy: -1.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -401.246051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.246051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.246051 (E_RNA) where: Base-Base interactions energy: -270.529 where: short stacking energy: -121.829 Base-Backbone interact. energy: -0.378 local terms energy: -130.338233 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -34.098 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: 310 Temperature: 0.950000 Total energy: -382.960776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.960776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.960776 (E_RNA) where: Base-Base interactions energy: -256.766 where: short stacking energy: -110.077 Base-Backbone interact. energy: -0.261 local terms energy: -125.934142 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -19.310 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: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -375.556782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.556782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.556782 (E_RNA) where: Base-Base interactions energy: -262.872 where: short stacking energy: -128.698 Base-Backbone interact. energy: -0.028 local terms energy: -112.656669 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -36.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -373.128711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.128711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.128711 (E_RNA) where: Base-Base interactions energy: -256.179 where: short stacking energy: -114.980 Base-Backbone interact. energy: -0.026 local terms energy: -116.923024 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -37.554 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: 5, replica: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -358.693498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.693498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.693498 (E_RNA) where: Base-Base interactions energy: -247.174 where: short stacking energy: -111.112 Base-Backbone interact. energy: -0.277 local terms energy: -111.242051 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -319.055156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.055156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.055156 (E_RNA) where: Base-Base interactions energy: -221.113 where: short stacking energy: -94.645 Base-Backbone interact. energy: -1.907 local terms energy: -96.035241 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -16.345 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -28.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -313.360509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.360509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.360509 (E_RNA) where: Base-Base interactions energy: -198.210 where: short stacking energy: -92.715 Base-Backbone interact. energy: -0.178 local terms energy: -114.972022 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -28.551 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: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -257.497632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.497632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.497632 (E_RNA) where: Base-Base interactions energy: -163.554 where: short stacking energy: -74.956 Base-Backbone interact. energy: -0.127 local terms energy: -93.816729 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -17.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -111.647577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.647577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.647577 (E_RNA) where: Base-Base interactions energy: -28.849 where: short stacking energy: -28.753 Base-Backbone interact. energy: -0.236 local terms energy: -82.561983 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -3.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -114.469346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.469346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.469346 (E_RNA) where: Base-Base interactions energy: -43.696 where: short stacking energy: -40.932 Base-Backbone interact. energy: 1.739 local terms energy: -72.512671 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -2.897 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: 1, replica: 2 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -393.083483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.083483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.083483 (E_RNA) where: Base-Base interactions energy: -267.739 where: short stacking energy: -124.009 Base-Backbone interact. energy: -0.026 local terms energy: -125.318091 where: bonds (distance) C4'-P energy: -16.216 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -18.352 tors. eta vs tors. theta energy: -39.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -388.560775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.560775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.560775 (E_RNA) where: Base-Base interactions energy: -260.330 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.576 local terms energy: -127.654758 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -38.396 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: 311 Temperature: 1.000000 Total energy: -382.823311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.823311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.823311 (E_RNA) where: Base-Base interactions energy: -253.525 where: short stacking energy: -118.476 Base-Backbone interact. energy: -0.008 local terms energy: -129.290109 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -37.703 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: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -367.884373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.884373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.884373 (E_RNA) where: Base-Base interactions energy: -256.079 where: short stacking energy: -121.065 Base-Backbone interact. energy: -0.001 local terms energy: -111.804561 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -17.919 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -37.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -352.361730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.361730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.361730 (E_RNA) where: Base-Base interactions energy: -243.954 where: short stacking energy: -94.308 Base-Backbone interact. energy: -1.725 local terms energy: -106.682166 where: bonds (distance) C4'-P energy: -18.833 bonds (distance) P-C4' energy: -17.189 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -12.611 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: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -337.082657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.082657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.082657 (E_RNA) where: Base-Base interactions energy: -222.172 where: short stacking energy: -90.379 Base-Backbone interact. energy: -0.120 local terms energy: -114.790433 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -32.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -324.504993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.504993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.504993 (E_RNA) where: Base-Base interactions energy: -210.286 where: short stacking energy: -99.376 Base-Backbone interact. energy: 0.283 local terms energy: -114.502252 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -271.191435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.191435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.191435 (E_RNA) where: Base-Base interactions energy: -181.337 where: short stacking energy: -82.693 Base-Backbone interact. energy: -1.368 local terms energy: -88.486329 where: bonds (distance) C4'-P energy: -11.806 bonds (distance) P-C4' energy: -21.755 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -13.922 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -112.137590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.137590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.137590 (E_RNA) where: Base-Base interactions energy: -36.338 where: short stacking energy: -36.737 Base-Backbone interact. energy: -1.047 local terms energy: -74.752956 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -18.406 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: 0.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -104.741018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.741018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.741018 (E_RNA) where: Base-Base interactions energy: -34.511 where: short stacking energy: -30.185 Base-Backbone interact. energy: -0.055 local terms energy: -70.175574 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -17.345 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: 1, replica: 2 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -383.263659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.263659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.263659 (E_RNA) where: Base-Base interactions energy: -260.351 where: short stacking energy: -113.444 Base-Backbone interact. energy: -0.180 local terms energy: -122.732555 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -17.530 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: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -381.099093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.099093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.099093 (E_RNA) where: Base-Base interactions energy: -252.027 where: short stacking energy: -119.376 Base-Backbone interact. energy: -0.245 local terms energy: -128.826910 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -34.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -376.653952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.653952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.653952 (E_RNA) where: Base-Base interactions energy: -258.228 where: short stacking energy: -115.197 Base-Backbone interact. energy: -0.149 local terms energy: -118.277463 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -34.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -344.302192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.302192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.302192 (E_RNA) where: Base-Base interactions energy: -233.022 where: short stacking energy: -100.925 Base-Backbone interact. energy: -0.930 local terms energy: -110.350354 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -8.226 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: 5 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -320.969174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.969174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.969174 (E_RNA) where: Base-Base interactions energy: -215.042 where: short stacking energy: -88.057 Base-Backbone interact. energy: -0.199 local terms energy: -105.728013 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -27.074 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -361.428170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.428170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.428170 (E_RNA) where: Base-Base interactions energy: -246.482 where: short stacking energy: -111.823 Base-Backbone interact. energy: -0.009 local terms energy: -114.936764 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -309.858653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.858653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.858653 (E_RNA) where: Base-Base interactions energy: -206.115 where: short stacking energy: -92.809 Base-Backbone interact. energy: -0.004 local terms energy: -103.739620 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -240.139544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.139544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.139544 (E_RNA) where: Base-Base interactions energy: -153.609 where: short stacking energy: -67.606 Base-Backbone interact. energy: 0.242 local terms energy: -86.772263 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -18.543 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -18.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -125.071534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.071534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.071534 (E_RNA) where: Base-Base interactions energy: -50.220 where: short stacking energy: -43.171 Base-Backbone interact. energy: -0.458 local terms energy: -74.393679 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -15.426 flat angles P-C4'-P energy: -7.959 tors. eta vs tors. theta energy: -9.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -109.875565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.875565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.875565 (E_RNA) where: Base-Base interactions energy: -48.482 where: short stacking energy: -29.256 Base-Backbone interact. energy: 1.134 local terms energy: -62.526996 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -3.796 tors. eta vs tors. theta energy: -2.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -387.445797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.445797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.445797 (E_RNA) where: Base-Base interactions energy: -267.882 where: short stacking energy: -112.559 Base-Backbone interact. energy: -0.039 local terms energy: -119.524743 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -33.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -397.343843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.343843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.343843 (E_RNA) where: Base-Base interactions energy: -268.989 where: short stacking energy: -127.114 Base-Backbone interact. energy: -0.008 local terms energy: -128.346781 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -38.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -373.617523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.617523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.617523 (E_RNA) where: Base-Base interactions energy: -260.259 where: short stacking energy: -120.880 Base-Backbone interact. energy: -0.417 local terms energy: -112.941795 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -14.838 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: 4, replica: 5 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -328.279840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.279840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.279840 (E_RNA) where: Base-Base interactions energy: -213.392 where: short stacking energy: -81.972 Base-Backbone interact. energy: -0.201 local terms energy: -114.687123 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -27.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -366.137495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.137495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.137495 (E_RNA) where: Base-Base interactions energy: -248.622 where: short stacking energy: -104.581 Base-Backbone interact. energy: -0.275 local terms energy: -117.240020 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -30.405 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: 313 Temperature: 1.150000 Total energy: -356.749382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.749382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.749382 (E_RNA) where: Base-Base interactions energy: -240.820 where: short stacking energy: -110.644 Base-Backbone interact. energy: -0.282 local terms energy: -115.647080 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -20.025 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: 7, replica: 4 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -307.775410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.775410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.775410 (E_RNA) where: Base-Base interactions energy: -203.112 where: short stacking energy: -92.728 Base-Backbone interact. energy: -0.268 local terms energy: -104.395545 where: bonds (distance) C4'-P energy: -17.232 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -17.160 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -29.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -244.100574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.100574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.100574 (E_RNA) where: Base-Base interactions energy: -146.947 where: short stacking energy: -61.563 Base-Backbone interact. energy: -0.156 local terms energy: -96.997086 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -19.743 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: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -110.586661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.586661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.586661 (E_RNA) where: Base-Base interactions energy: -50.369 where: short stacking energy: -30.410 Base-Backbone interact. energy: 0.603 local terms energy: -60.821114 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -10.345 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: 1.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -103.406372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.406372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.406372 (E_RNA) where: Base-Base interactions energy: -41.368 where: short stacking energy: -35.481 Base-Backbone interact. energy: -1.318 local terms energy: -60.720435 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -5.500 tors. eta vs tors. theta energy: 5.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -388.500484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.500484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.500484 (E_RNA) where: Base-Base interactions energy: -267.825 where: short stacking energy: -121.546 Base-Backbone interact. energy: -0.543 local terms energy: -120.132652 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -36.478 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: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -392.544370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.544370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.544370 (E_RNA) where: Base-Base interactions energy: -261.579 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.010 local terms energy: -130.956156 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -37.801 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: 314 Temperature: 1.000000 Total energy: -374.799158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.799158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.799158 (E_RNA) where: Base-Base interactions energy: -255.088 where: short stacking energy: -119.212 Base-Backbone interact. energy: -0.642 local terms energy: -119.069446 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -11.859 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -336.323640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.323640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.323640 (E_RNA) where: Base-Base interactions energy: -221.564 where: short stacking energy: -103.637 Base-Backbone interact. energy: -0.002 local terms energy: -114.758151 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -21.681 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -33.831 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: 5, replica: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -355.283195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.283195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.283195 (E_RNA) where: Base-Base interactions energy: -246.182 where: short stacking energy: -111.509 Base-Backbone interact. energy: -0.424 local terms energy: -108.677537 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -27.139 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -355.174050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.174050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.174050 (E_RNA) where: Base-Base interactions energy: -249.112 where: short stacking energy: -111.128 Base-Backbone interact. energy: -0.006 local terms energy: -106.055966 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -36.456 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: 7, replica: 4 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -304.542918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.542918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.542918 (E_RNA) where: Base-Base interactions energy: -203.845 where: short stacking energy: -88.907 Base-Backbone interact. energy: -0.181 local terms energy: -100.517384 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -24.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -264.797222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.797222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.797222 (E_RNA) where: Base-Base interactions energy: -168.280 where: short stacking energy: -73.686 Base-Backbone interact. energy: -1.597 local terms energy: -94.920471 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -11.443 tors. eta vs tors. theta energy: -19.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -122.186042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.186042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.186042 (E_RNA) where: Base-Base interactions energy: -60.971 where: short stacking energy: -45.637 Base-Backbone interact. energy: -0.577 local terms energy: -60.638332 where: bonds (distance) C4'-P energy: -14.106 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -10.033 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -115.205804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.205804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.205804 (E_RNA) where: Base-Base interactions energy: -66.471 where: short stacking energy: -30.728 Base-Backbone interact. energy: -1.714 local terms energy: -47.020928 where: bonds (distance) C4'-P energy: -8.771 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: 0.618 tors. eta vs tors. theta energy: 1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -393.132861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.132861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.132861 (E_RNA) where: Base-Base interactions energy: -265.468 where: short stacking energy: -116.381 Base-Backbone interact. energy: -0.736 local terms energy: -126.928585 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -377.042306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.042306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.042306 (E_RNA) where: Base-Base interactions energy: -261.288 where: short stacking energy: -118.124 Base-Backbone interact. energy: -0.229 local terms energy: -115.525946 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -34.472 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: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -373.867663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.867663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.867663 (E_RNA) where: Base-Base interactions energy: -255.818 where: short stacking energy: -111.036 Base-Backbone interact. energy: -0.002 local terms energy: -118.047750 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -24.788 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -377.710646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.710646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.710646 (E_RNA) where: Base-Base interactions energy: -256.864 where: short stacking energy: -115.214 Base-Backbone interact. energy: -0.011 local terms energy: -120.835705 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -342.068987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.068987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.068987 (E_RNA) where: Base-Base interactions energy: -234.372 where: short stacking energy: -93.401 Base-Backbone interact. energy: -0.217 local terms energy: -107.480007 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -27.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -361.487237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.487237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.487237 (E_RNA) where: Base-Base interactions energy: -237.581 where: short stacking energy: -108.046 Base-Backbone interact. energy: -0.001 local terms energy: -123.905332 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -305.938162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.938162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.938162 (E_RNA) where: Base-Base interactions energy: -210.596 where: short stacking energy: -97.250 Base-Backbone interact. energy: -0.187 local terms energy: -95.155333 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -20.423 flat angles C4'-P-C4' energy: -16.537 flat angles P-C4'-P energy: -11.880 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: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -120.796166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.796166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.796166 (E_RNA) where: Base-Base interactions energy: -35.349 where: short stacking energy: -34.337 Base-Backbone interact. energy: 0.843 local terms energy: -86.290447 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -17.138 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: 315 Temperature: 1.300000 Total energy: -141.234577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.234577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.234577 (E_RNA) where: Base-Base interactions energy: -85.533 where: short stacking energy: -41.264 Base-Backbone interact. energy: 0.472 local terms energy: -56.173712 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -14.067 flat angles P-C4'-P energy: -10.661 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -111.926624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.926624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.926624 (E_RNA) where: Base-Base interactions energy: -40.909 where: short stacking energy: -27.996 Base-Backbone interact. energy: 1.621 local terms energy: -72.639221 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -1.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -392.342694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.342694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.342694 (E_RNA) where: Base-Base interactions energy: -263.012 where: short stacking energy: -120.727 Base-Backbone interact. energy: 0.463 local terms energy: -129.793900 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -384.039791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.039791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.039791 (E_RNA) where: Base-Base interactions energy: -264.636 where: short stacking energy: -112.016 Base-Backbone interact. energy: -0.024 local terms energy: -119.379631 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -35.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -380.325379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.325379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.325379 (E_RNA) where: Base-Base interactions energy: -264.546 where: short stacking energy: -116.885 Base-Backbone interact. energy: -0.230 local terms energy: -115.549032 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -17.718 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: 4, replica: 9 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -368.575181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.575181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.575181 (E_RNA) where: Base-Base interactions energy: -241.709 where: short stacking energy: -111.285 Base-Backbone interact. energy: -0.030 local terms energy: -126.836266 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -19.867 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -330.501547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.501547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.501547 (E_RNA) where: Base-Base interactions energy: -217.382 where: short stacking energy: -86.808 Base-Backbone interact. energy: -0.079 local terms energy: -113.040880 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -25.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -353.216983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.216983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.216983 (E_RNA) where: Base-Base interactions energy: -238.048 where: short stacking energy: -106.475 Base-Backbone interact. energy: 2.809 local terms energy: -117.977473 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -30.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -319.433154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.433154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.433154 (E_RNA) where: Base-Base interactions energy: -220.127 where: short stacking energy: -96.117 Base-Backbone interact. energy: -0.037 local terms energy: -99.269051 where: bonds (distance) C4'-P energy: -13.461 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -27.597 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: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -129.648093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.648093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.648093 (E_RNA) where: Base-Base interactions energy: -56.730 where: short stacking energy: -50.525 Base-Backbone interact. energy: -0.610 local terms energy: -72.307635 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -9.160 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -8.707 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: 316 Temperature: 1.300000 Total energy: -131.549742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.549742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.549742 (E_RNA) where: Base-Base interactions energy: -62.235 where: short stacking energy: -39.216 Base-Backbone interact. energy: -0.237 local terms energy: -69.078092 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -8.430 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -109.633660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.633660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.633660 (E_RNA) where: Base-Base interactions energy: -41.350 where: short stacking energy: -38.848 Base-Backbone interact. energy: -0.113 local terms energy: -68.170610 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -19.164 flat angles C4'-P-C4' energy: -16.002 flat angles P-C4'-P energy: -6.611 tors. eta vs tors. theta energy: -8.411 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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -396.937906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.937906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.937906 (E_RNA) where: Base-Base interactions energy: -268.209 where: short stacking energy: -119.422 Base-Backbone interact. energy: -0.261 local terms energy: -128.467651 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -396.399641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.399641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.399641 (E_RNA) where: Base-Base interactions energy: -262.368 where: short stacking energy: -120.151 Base-Backbone interact. energy: -3.162 local terms energy: -130.869510 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -388.251883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.251883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.251883 (E_RNA) where: Base-Base interactions energy: -260.643 where: short stacking energy: -114.220 Base-Backbone interact. energy: -0.001 local terms energy: -127.607879 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -369.494659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.494659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.494659 (E_RNA) where: Base-Base interactions energy: -251.574 where: short stacking energy: -107.807 Base-Backbone interact. energy: 0.995 local terms energy: -118.915576 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -34.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -327.119121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.119121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.119121 (E_RNA) where: Base-Base interactions energy: -216.171 where: short stacking energy: -92.567 Base-Backbone interact. energy: -1.001 local terms energy: -109.946931 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -337.449793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.449793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.449793 (E_RNA) where: Base-Base interactions energy: -231.029 where: short stacking energy: -101.520 Base-Backbone interact. energy: -0.755 local terms energy: -105.665808 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -28.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -334.000094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.000094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.000094 (E_RNA) where: Base-Base interactions energy: -229.547 where: short stacking energy: -103.000 Base-Backbone interact. energy: -0.159 local terms energy: -104.294189 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -122.958010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.958010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.958010 (E_RNA) where: Base-Base interactions energy: -37.242 where: short stacking energy: -36.895 Base-Backbone interact. energy: -0.181 local terms energy: -85.535110 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: -7.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -123.157207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.157207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.157207 (E_RNA) where: Base-Base interactions energy: -41.674 where: short stacking energy: -41.868 Base-Backbone interact. energy: 0.969 local terms energy: -82.452361 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -115.734097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.734097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.734097 (E_RNA) where: Base-Base interactions energy: -45.968 where: short stacking energy: -41.258 Base-Backbone interact. energy: -0.484 local terms energy: -69.282609 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -3.326 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: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -385.814131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.814131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.814131 (E_RNA) where: Base-Base interactions energy: -257.036 where: short stacking energy: -118.263 Base-Backbone interact. energy: -0.473 local terms energy: -128.304753 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -35.425 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: 10 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -393.663342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.663342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.663342 (E_RNA) where: Base-Base interactions energy: -273.147 where: short stacking energy: -128.021 Base-Backbone interact. energy: -0.082 local terms energy: -120.433623 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -37.450 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: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -381.297481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.297481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.297481 (E_RNA) where: Base-Base interactions energy: -263.625 where: short stacking energy: -115.849 Base-Backbone interact. energy: -0.001 local terms energy: -117.671882 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -17.264 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -377.190083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.190083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.190083 (E_RNA) where: Base-Base interactions energy: -257.070 where: short stacking energy: -112.475 Base-Backbone interact. energy: -0.022 local terms energy: -120.097759 where: bonds (distance) C4'-P energy: -25.882 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -359.634111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.634111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.634111 (E_RNA) where: Base-Base interactions energy: -237.870 where: short stacking energy: -104.510 Base-Backbone interact. energy: -0.008 local terms energy: -121.755968 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -333.598562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.598562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.598562 (E_RNA) where: Base-Base interactions energy: -222.304 where: short stacking energy: -90.785 Base-Backbone interact. energy: -0.152 local terms energy: -111.143047 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -15.893 tors. eta vs tors. theta energy: -29.201 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: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -293.559698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.559698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.559698 (E_RNA) where: Base-Base interactions energy: -196.014 where: short stacking energy: -82.856 Base-Backbone interact. energy: -1.951 local terms energy: -95.594335 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -113.702821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.702821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.702821 (E_RNA) where: Base-Base interactions energy: -38.917 where: short stacking energy: -36.774 Base-Backbone interact. energy: -0.207 local terms energy: -74.578342 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -18.503 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: 0.439 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: 6 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -143.148725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.148725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.148725 (E_RNA) where: Base-Base interactions energy: -60.978 where: short stacking energy: -41.101 Base-Backbone interact. energy: -0.529 local terms energy: -81.641696 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -3.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -109.977526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.977526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.977526 (E_RNA) where: Base-Base interactions energy: -45.740 where: short stacking energy: -41.298 Base-Backbone interact. energy: -0.277 local terms energy: -63.961015 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -14.522 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -7.313 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -381.914583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.914583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.914583 (E_RNA) where: Base-Base interactions energy: -253.646 where: short stacking energy: -117.927 Base-Backbone interact. energy: -0.007 local terms energy: -128.261914 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -36.119 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: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -380.358077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.358077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.358077 (E_RNA) where: Base-Base interactions energy: -259.345 where: short stacking energy: -111.462 Base-Backbone interact. energy: -0.501 local terms energy: -120.511368 where: bonds (distance) C4'-P energy: -25.146 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -392.881525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.881525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.881525 (E_RNA) where: Base-Base interactions energy: -266.472 where: short stacking energy: -122.528 Base-Backbone interact. energy: -0.019 local terms energy: -126.389845 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -37.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -365.464170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.464170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.464170 (E_RNA) where: Base-Base interactions energy: -239.920 where: short stacking energy: -104.522 Base-Backbone interact. energy: -0.194 local terms energy: -125.350174 where: bonds (distance) C4'-P energy: -25.451 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -37.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -358.653949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.653949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.653949 (E_RNA) where: Base-Base interactions energy: -244.369 where: short stacking energy: -109.133 Base-Backbone interact. energy: -0.001 local terms energy: -114.284493 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -296.052127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.052127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.052127 (E_RNA) where: Base-Base interactions energy: -201.385 where: short stacking energy: -84.733 Base-Backbone interact. energy: 0.923 local terms energy: -95.590230 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -17.385 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -25.909 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: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -297.586910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.586910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.586910 (E_RNA) where: Base-Base interactions energy: -202.191 where: short stacking energy: -86.620 Base-Backbone interact. energy: -0.548 local terms energy: -94.848270 where: bonds (distance) C4'-P energy: -7.476 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -132.332152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.332152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.332152 (E_RNA) where: Base-Base interactions energy: -54.309 where: short stacking energy: -36.486 Base-Backbone interact. energy: -0.626 local terms energy: -77.397429 where: bonds (distance) C4'-P energy: -17.725 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -5.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -118.250466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.250466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.250466 (E_RNA) where: Base-Base interactions energy: -35.926 where: short stacking energy: -35.867 Base-Backbone interact. energy: -0.424 local terms energy: -81.900623 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -14.485 flat angles C4'-P-C4' energy: -19.455 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -10.035 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: 8 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -114.211310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.211310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.211310 (E_RNA) where: Base-Base interactions energy: -55.099 where: short stacking energy: -42.028 Base-Backbone interact. energy: -2.925 local terms energy: -56.187537 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -13.865 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: 1.679 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -378.369176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.369176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.369176 (E_RNA) where: Base-Base interactions energy: -261.821 where: short stacking energy: -117.256 Base-Backbone interact. energy: -1.621 local terms energy: -114.926841 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -387.216950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.216950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.216950 (E_RNA) where: Base-Base interactions energy: -256.614 where: short stacking energy: -119.760 Base-Backbone interact. energy: -0.591 local terms energy: -130.011869 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -19.935 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: 3, replica: 10 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -381.217488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.217488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.217488 (E_RNA) where: Base-Base interactions energy: -258.083 where: short stacking energy: -114.149 Base-Backbone interact. energy: -0.011 local terms energy: -123.123410 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -31.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -371.271860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.271860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.271860 (E_RNA) where: Base-Base interactions energy: -253.537 where: short stacking energy: -112.971 Base-Backbone interact. energy: -0.335 local terms energy: -117.399960 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -340.696964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.696964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.696964 (E_RNA) where: Base-Base interactions energy: -233.884 where: short stacking energy: -97.944 Base-Backbone interact. energy: -0.087 local terms energy: -106.726139 where: bonds (distance) C4'-P energy: -16.510 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -33.172 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: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -273.579535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.579535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.579535 (E_RNA) where: Base-Base interactions energy: -178.518 where: short stacking energy: -85.180 Base-Backbone interact. energy: -0.575 local terms energy: -94.487353 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -23.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -292.820948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.820948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.820948 (E_RNA) where: Base-Base interactions energy: -187.873 where: short stacking energy: -87.671 Base-Backbone interact. energy: -0.669 local terms energy: -104.279159 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -22.792 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -27.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -127.427567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.427567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.427567 (E_RNA) where: Base-Base interactions energy: -56.597 where: short stacking energy: -36.325 Base-Backbone interact. energy: -0.383 local terms energy: -70.447538 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -22.181 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -103.404721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.404721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.404721 (E_RNA) where: Base-Base interactions energy: -29.976 where: short stacking energy: -22.998 Base-Backbone interact. energy: -0.433 local terms energy: -72.995894 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -11.474 tors. eta vs tors. theta energy: 4.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -104.493722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.493722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.493722 (E_RNA) where: Base-Base interactions energy: -41.403 where: short stacking energy: -30.944 Base-Backbone interact. energy: 0.103 local terms energy: -63.193148 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -13.338 flat angles P-C4'-P energy: -9.686 tors. eta vs tors. theta energy: 0.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -391.928486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.928486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.928486 (E_RNA) where: Base-Base interactions energy: -269.005 where: short stacking energy: -114.779 Base-Backbone interact. energy: -1.799 local terms energy: -121.124555 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -15.815 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: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -393.225203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.225203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.225203 (E_RNA) where: Base-Base interactions energy: -264.509 where: short stacking energy: -114.372 Base-Backbone interact. energy: -0.046 local terms energy: -128.669994 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -37.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -383.004833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.004833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.004833 (E_RNA) where: Base-Base interactions energy: -260.452 where: short stacking energy: -122.069 Base-Backbone interact. energy: -0.097 local terms energy: -122.455616 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -13.549 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: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -361.032989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.032989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.032989 (E_RNA) where: Base-Base interactions energy: -253.973 where: short stacking energy: -105.385 Base-Backbone interact. energy: -0.217 local terms energy: -106.843628 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -25.374 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -28.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -361.638932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.638932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.638932 (E_RNA) where: Base-Base interactions energy: -240.583 where: short stacking energy: -112.023 Base-Backbone interact. energy: -0.005 local terms energy: -121.050969 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -18.932 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: 6, replica: 7 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -313.985001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.985001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.985001 (E_RNA) where: Base-Base interactions energy: -214.721 where: short stacking energy: -103.052 Base-Backbone interact. energy: -0.365 local terms energy: -98.899340 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -19.251 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: -27.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -286.404431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.404431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.404431 (E_RNA) where: Base-Base interactions energy: -191.898 where: short stacking energy: -78.618 Base-Backbone interact. energy: -0.297 local terms energy: -94.209773 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -22.011 flat angles P-C4'-P energy: -13.311 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: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -147.477732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.477732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.477732 (E_RNA) where: Base-Base interactions energy: -76.279 where: short stacking energy: -37.203 Base-Backbone interact. energy: -0.180 local terms energy: -71.018935 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -14.839 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -2.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -114.372823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.372823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.372823 (E_RNA) where: Base-Base interactions energy: -55.621 where: short stacking energy: -40.555 Base-Backbone interact. energy: -0.716 local terms energy: -58.034952 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -10.222 flat angles P-C4'-P energy: -7.214 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -110.697053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.697053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.697053 (E_RNA) where: Base-Base interactions energy: -28.731 where: short stacking energy: -25.952 Base-Backbone interact. energy: -0.103 local terms energy: -81.862490 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -4.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -380.310616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.310616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.310616 (E_RNA) where: Base-Base interactions energy: -254.886 where: short stacking energy: -111.291 Base-Backbone interact. energy: -0.690 local terms energy: -124.735432 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -390.687007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.687007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.687007 (E_RNA) where: Base-Base interactions energy: -269.827 where: short stacking energy: -119.913 Base-Backbone interact. energy: -0.001 local terms energy: -120.859742 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -35.921 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: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -375.974994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.974994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.974994 (E_RNA) where: Base-Base interactions energy: -259.687 where: short stacking energy: -115.237 Base-Backbone interact. energy: -0.202 local terms energy: -116.085774 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -15.542 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: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -357.502532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.502532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.502532 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -105.830 Base-Backbone interact. energy: -0.004 local terms energy: -109.461270 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -24.560 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -370.800279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.800279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.800279 (E_RNA) where: Base-Base interactions energy: -256.298 where: short stacking energy: -113.184 Base-Backbone interact. energy: -0.089 local terms energy: -114.412644 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -32.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -313.670242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.670242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.670242 (E_RNA) where: Base-Base interactions energy: -216.679 where: short stacking energy: -94.923 Base-Backbone interact. energy: 0.659 local terms energy: -97.649887 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: -24.702 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: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -291.798333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.798333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.798333 (E_RNA) where: Base-Base interactions energy: -200.080 where: short stacking energy: -79.943 Base-Backbone interact. energy: -0.438 local terms energy: -91.280101 where: bonds (distance) C4'-P energy: -13.312 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -12.491 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: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -125.193882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.193882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.193882 (E_RNA) where: Base-Base interactions energy: -47.185 where: short stacking energy: -44.212 Base-Backbone interact. energy: -0.237 local terms energy: -77.772024 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -15.513 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -117.464180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.464180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.464180 (E_RNA) where: Base-Base interactions energy: -47.159 where: short stacking energy: -36.585 Base-Backbone interact. energy: -0.596 local terms energy: -69.709540 where: bonds (distance) C4'-P energy: -17.848 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -12.270 flat angles P-C4'-P energy: -13.751 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: 10, replica: 8 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -105.711947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.711947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.711947 (E_RNA) where: Base-Base interactions energy: -30.673 where: short stacking energy: -30.286 Base-Backbone interact. energy: -0.082 local terms energy: -74.956002 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -7.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -389.631307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.631307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.631307 (E_RNA) where: Base-Base interactions energy: -263.325 where: short stacking energy: -122.556 Base-Backbone interact. energy: -0.238 local terms energy: -126.068473 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -382.250665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.250665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.250665 (E_RNA) where: Base-Base interactions energy: -260.938 where: short stacking energy: -109.046 Base-Backbone interact. energy: -0.009 local terms energy: -121.303654 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.092 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -32.770 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: 323 Temperature: 1.000000 Total energy: -383.546806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.546806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.546806 (E_RNA) where: Base-Base interactions energy: -262.411 where: short stacking energy: -120.147 Base-Backbone interact. energy: -0.012 local terms energy: -121.123757 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -365.632961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.632961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.632961 (E_RNA) where: Base-Base interactions energy: -253.174 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.017 local terms energy: -112.442112 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -32.692 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: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -367.034510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.034510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.034510 (E_RNA) where: Base-Base interactions energy: -252.056 where: short stacking energy: -117.281 Base-Backbone interact. energy: -0.010 local terms energy: -114.968382 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -37.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -302.499087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.499087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.499087 (E_RNA) where: Base-Base interactions energy: -198.179 where: short stacking energy: -88.521 Base-Backbone interact. energy: -0.267 local terms energy: -104.053039 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -19.133 flat angles P-C4'-P energy: -13.758 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -294.190865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.190865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.190865 (E_RNA) where: Base-Base interactions energy: -195.031 where: short stacking energy: -92.548 Base-Backbone interact. energy: 0.139 local terms energy: -99.298268 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -10.978 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -120.552406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.552406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.552406 (E_RNA) where: Base-Base interactions energy: -40.738 where: short stacking energy: -35.789 Base-Backbone interact. energy: 0.227 local terms energy: -80.041289 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -17.563 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -120.419321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.419321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.419321 (E_RNA) where: Base-Base interactions energy: -48.266 where: short stacking energy: -43.524 Base-Backbone interact. energy: -0.148 local terms energy: -72.005567 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -18.312 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -6.412 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: 8 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -110.388107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.388107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.388107 (E_RNA) where: Base-Base interactions energy: -37.686 where: short stacking energy: -25.574 Base-Backbone interact. energy: -0.068 local terms energy: -72.634685 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: 2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -395.942577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.942577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.942577 (E_RNA) where: Base-Base interactions energy: -264.074 where: short stacking energy: -126.007 Base-Backbone interact. energy: -0.774 local terms energy: -131.094198 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -374.834853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.834853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.834853 (E_RNA) where: Base-Base interactions energy: -260.074 where: short stacking energy: -105.527 Base-Backbone interact. energy: -0.682 local terms energy: -114.079461 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -14.676 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -383.191389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.191389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.191389 (E_RNA) where: Base-Base interactions energy: -260.740 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.537 local terms energy: -121.914619 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -377.571080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.571080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.571080 (E_RNA) where: Base-Base interactions energy: -255.273 where: short stacking energy: -122.472 Base-Backbone interact. energy: -0.151 local terms energy: -122.146724 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -351.076958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.076958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.076958 (E_RNA) where: Base-Base interactions energy: -241.467 where: short stacking energy: -101.915 Base-Backbone interact. energy: -0.468 local terms energy: -109.142494 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -336.697489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.697489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.697489 (E_RNA) where: Base-Base interactions energy: -225.128 where: short stacking energy: -99.310 Base-Backbone interact. energy: -0.026 local terms energy: -111.544183 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -20.952 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -29.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -292.469462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.469462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.469462 (E_RNA) where: Base-Base interactions energy: -192.844 where: short stacking energy: -80.597 Base-Backbone interact. energy: -0.391 local terms energy: -99.233970 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -19.214 flat angles C4'-P-C4' energy: -14.933 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -27.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -115.789625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.789625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.789625 (E_RNA) where: Base-Base interactions energy: -50.385 where: short stacking energy: -25.207 Base-Backbone interact. energy: -0.412 local terms energy: -64.992407 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -8.520 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: 9, replica: 8 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -116.178543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.178543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.178543 (E_RNA) where: Base-Base interactions energy: -47.909 where: short stacking energy: -42.866 Base-Backbone interact. energy: -0.109 local terms energy: -68.160875 where: bonds (distance) C4'-P energy: -18.420 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -7.278 tors. eta vs tors. theta energy: -3.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -120.869154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.869154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.869154 (E_RNA) where: Base-Base interactions energy: -47.873 where: short stacking energy: -47.494 Base-Backbone interact. energy: -0.402 local terms energy: -72.593714 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -5.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -393.451539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.451539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.451539 (E_RNA) where: Base-Base interactions energy: -272.165 where: short stacking energy: -120.531 Base-Backbone interact. energy: -0.007 local terms energy: -121.279786 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -19.757 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -20.617 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: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -380.247392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.247392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.247392 (E_RNA) where: Base-Base interactions energy: -259.535 where: short stacking energy: -108.585 Base-Backbone interact. energy: -0.637 local terms energy: -120.075041 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -19.016 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: 3, replica: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -373.107814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.107814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.107814 (E_RNA) where: Base-Base interactions energy: -254.477 where: short stacking energy: -108.215 Base-Backbone interact. energy: -0.056 local terms energy: -118.575176 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -15.492 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: 4, replica: 2 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -371.837229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.837229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.837229 (E_RNA) where: Base-Base interactions energy: -254.702 where: short stacking energy: -117.446 Base-Backbone interact. energy: -0.001 local terms energy: -117.133955 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -364.606382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.606382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.606382 (E_RNA) where: Base-Base interactions energy: -241.660 where: short stacking energy: -104.846 Base-Backbone interact. energy: -0.137 local terms energy: -122.809823 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -33.009 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -360.390228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.390228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.390228 (E_RNA) where: Base-Base interactions energy: -245.733 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.528 local terms energy: -114.129314 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -25.961 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -261.133733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.133733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.133733 (E_RNA) where: Base-Base interactions energy: -174.163 where: short stacking energy: -76.681 Base-Backbone interact. energy: -1.008 local terms energy: -85.963031 where: bonds (distance) C4'-P energy: -16.651 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -5.990 tors. eta vs tors. theta energy: -19.195 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: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -146.153267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.153267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.153267 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -50.542 Base-Backbone interact. energy: -0.061 local terms energy: -95.550010 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -18.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -107.799195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.799195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.799195 (E_RNA) where: Base-Base interactions energy: -45.190 where: short stacking energy: -44.391 Base-Backbone interact. energy: -0.388 local terms energy: -62.221054 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -19.480 flat angles P-C4'-P energy: -4.527 tors. eta vs tors. theta energy: -0.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -109.617321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.617321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.617321 (E_RNA) where: Base-Base interactions energy: -36.280 where: short stacking energy: -36.280 Base-Backbone interact. energy: -0.079 local terms energy: -73.258268 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -26.048 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -9.314 tors. eta vs tors. theta energy: -3.894 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: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -388.154366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.154366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.154366 (E_RNA) where: Base-Base interactions energy: -271.872 where: short stacking energy: -115.081 Base-Backbone interact. energy: 0.973 local terms energy: -117.255239 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -24.842 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -31.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -394.707795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.707795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.707795 (E_RNA) where: Base-Base interactions energy: -266.353 where: short stacking energy: -117.796 Base-Backbone interact. energy: -0.220 local terms energy: -128.134490 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -377.686777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.686777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.686777 (E_RNA) where: Base-Base interactions energy: -255.045 where: short stacking energy: -114.316 Base-Backbone interact. energy: -0.105 local terms energy: -122.536641 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -31.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -372.638107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.638107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.638107 (E_RNA) where: Base-Base interactions energy: -251.474 where: short stacking energy: -111.005 Base-Backbone interact. energy: -0.044 local terms energy: -121.119941 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -31.853 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: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -364.137061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.137061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.137061 (E_RNA) where: Base-Base interactions energy: -252.177 where: short stacking energy: -112.171 Base-Backbone interact. energy: -0.000 local terms energy: -111.959581 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -15.251 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: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -352.401507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.401507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.401507 (E_RNA) where: Base-Base interactions energy: -238.239 where: short stacking energy: -103.460 Base-Backbone interact. energy: 0.267 local terms energy: -114.429589 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -15.722 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: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -255.668881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.668881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.668881 (E_RNA) where: Base-Base interactions energy: -166.455 where: short stacking energy: -73.335 Base-Backbone interact. energy: -0.532 local terms energy: -88.681437 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -22.897 flat angles P-C4'-P energy: -13.738 tors. eta vs tors. theta energy: -15.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -134.691856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.691856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.691856 (E_RNA) where: Base-Base interactions energy: -53.884 where: short stacking energy: -50.730 Base-Backbone interact. energy: -0.272 local terms energy: -80.535680 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -7.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -111.063765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.063765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.063765 (E_RNA) where: Base-Base interactions energy: -50.587 where: short stacking energy: -32.159 Base-Backbone interact. energy: -0.386 local terms energy: -60.090172 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -16.233 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -110.290885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.290885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.290885 (E_RNA) where: Base-Base interactions energy: -44.201 where: short stacking energy: -31.298 Base-Backbone interact. energy: -0.320 local terms energy: -65.770570 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -9.902 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -2.809 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: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -387.736845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.736845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.736845 (E_RNA) where: Base-Base interactions energy: -258.336 where: short stacking energy: -113.192 Base-Backbone interact. energy: -0.022 local terms energy: -129.378769 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -33.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -382.664667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.664667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.664667 (E_RNA) where: Base-Base interactions energy: -264.986 where: short stacking energy: -117.825 Base-Backbone interact. energy: -0.112 local terms energy: -117.566609 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -36.397 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: 327 Temperature: 1.000000 Total energy: -365.505736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.505736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.505736 (E_RNA) where: Base-Base interactions energy: -242.905 where: short stacking energy: -108.535 Base-Backbone interact. energy: -0.876 local terms energy: -121.724876 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -26.676 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -33.015 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: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -363.793779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.793779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.793779 (E_RNA) where: Base-Base interactions energy: -233.609 where: short stacking energy: -100.772 Base-Backbone interact. energy: 0.359 local terms energy: -130.543527 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -31.806 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: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -357.142995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.142995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.142995 (E_RNA) where: Base-Base interactions energy: -248.510 where: short stacking energy: -103.091 Base-Backbone interact. energy: -0.002 local terms energy: -108.630893 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -16.961 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -14.331 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: 3 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -326.082389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.082389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.082389 (E_RNA) where: Base-Base interactions energy: -227.721 where: short stacking energy: -98.665 Base-Backbone interact. energy: 0.366 local terms energy: -98.727045 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -11.964 tors. eta vs tors. theta energy: -25.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -234.492815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.492815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.492815 (E_RNA) where: Base-Base interactions energy: -142.442 where: short stacking energy: -70.437 Base-Backbone interact. energy: -0.682 local terms energy: -91.367906 where: bonds (distance) C4'-P energy: -16.013 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -17.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -126.624571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.624571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.624571 (E_RNA) where: Base-Base interactions energy: -57.125 where: short stacking energy: -35.199 Base-Backbone interact. energy: -0.058 local terms energy: -69.441401 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -19.920 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: 1.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -114.804162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.804162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.804162 (E_RNA) where: Base-Base interactions energy: -40.355 where: short stacking energy: -31.557 Base-Backbone interact. energy: -0.427 local terms energy: -74.022032 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -10.302 flat angles P-C4'-P energy: -13.319 tors. eta vs tors. theta energy: -5.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -99.931783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.931783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.931783 (E_RNA) where: Base-Base interactions energy: -30.905 where: short stacking energy: -25.593 Base-Backbone interact. energy: -0.264 local terms energy: -68.762119 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: 2.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -394.898712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.898712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.898712 (E_RNA) where: Base-Base interactions energy: -263.921 where: short stacking energy: -117.028 Base-Backbone interact. energy: -0.596 local terms energy: -130.381862 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -18.304 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: 2, replica: 9 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -386.283862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.283862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.283862 (E_RNA) where: Base-Base interactions energy: -264.659 where: short stacking energy: -120.868 Base-Backbone interact. energy: -0.004 local terms energy: -121.620971 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -13.943 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: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -380.466612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.466612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.466612 (E_RNA) where: Base-Base interactions energy: -250.649 where: short stacking energy: -122.706 Base-Backbone interact. energy: -0.055 local terms energy: -129.762650 where: bonds (distance) C4'-P energy: -24.786 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -24.986 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -363.660581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.660581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.660581 (E_RNA) where: Base-Base interactions energy: -245.149 where: short stacking energy: -113.092 Base-Backbone interact. energy: 0.493 local terms energy: -119.005122 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -28.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -357.291852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.291852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.291852 (E_RNA) where: Base-Base interactions energy: -249.070 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.207 local terms energy: -108.014269 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -9.814 tors. eta vs tors. theta energy: -37.291 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: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -370.739460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.739460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.739460 (E_RNA) where: Base-Base interactions energy: -250.948 where: short stacking energy: -107.687 Base-Backbone interact. energy: -0.166 local terms energy: -119.624867 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -36.142 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: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -272.797135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.797135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.797135 (E_RNA) where: Base-Base interactions energy: -176.871 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.117 local terms energy: -95.809772 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -19.016 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -21.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -118.244296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.244296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.244296 (E_RNA) where: Base-Base interactions energy: -43.213 where: short stacking energy: -38.693 Base-Backbone interact. energy: 2.382 local terms energy: -77.413855 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -9.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -116.264153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.264153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.264153 (E_RNA) where: Base-Base interactions energy: -49.706 where: short stacking energy: -45.204 Base-Backbone interact. energy: -0.395 local terms energy: -66.163254 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -19.636 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -3.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -99.457099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.457099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.457099 (E_RNA) where: Base-Base interactions energy: -35.788 where: short stacking energy: -31.329 Base-Backbone interact. energy: -0.563 local terms energy: -63.106228 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -18.720 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: 4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -384.587840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.587840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.587840 (E_RNA) where: Base-Base interactions energy: -262.463 where: short stacking energy: -123.143 Base-Backbone interact. energy: -0.183 local terms energy: -121.941761 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -38.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -384.858186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.858186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.858186 (E_RNA) where: Base-Base interactions energy: -268.906 where: short stacking energy: -119.290 Base-Backbone interact. energy: -0.407 local terms energy: -115.545782 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -25.578 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -387.304151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.304151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.304151 (E_RNA) where: Base-Base interactions energy: -259.946 where: short stacking energy: -116.355 Base-Backbone interact. energy: -1.506 local terms energy: -125.852665 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -37.412 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: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -368.505951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.505951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.505951 (E_RNA) where: Base-Base interactions energy: -248.540 where: short stacking energy: -111.134 Base-Backbone interact. energy: -0.004 local terms energy: -119.962097 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -362.518144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.518144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.518144 (E_RNA) where: Base-Base interactions energy: -244.692 where: short stacking energy: -111.490 Base-Backbone interact. energy: -0.000 local terms energy: -117.825749 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -13.754 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: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -352.542472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.542472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.542472 (E_RNA) where: Base-Base interactions energy: -240.822 where: short stacking energy: -111.493 Base-Backbone interact. energy: -1.876 local terms energy: -109.844643 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -256.013490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.013490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.013490 (E_RNA) where: Base-Base interactions energy: -161.941 where: short stacking energy: -77.607 Base-Backbone interact. energy: -0.100 local terms energy: -93.972861 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -15.980 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -20.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -132.583355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.583355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.583355 (E_RNA) where: Base-Base interactions energy: -56.299 where: short stacking energy: -44.863 Base-Backbone interact. energy: -0.430 local terms energy: -75.855275 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -126.465670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.465670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.465670 (E_RNA) where: Base-Base interactions energy: -59.256 where: short stacking energy: -36.579 Base-Backbone interact. energy: -0.221 local terms energy: -66.988301 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: 1.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -110.002279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.002279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.002279 (E_RNA) where: Base-Base interactions energy: -35.913 where: short stacking energy: -35.677 Base-Backbone interact. energy: 0.529 local terms energy: -74.618294 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -2.935 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: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -389.326805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.326805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.326805 (E_RNA) where: Base-Base interactions energy: -263.030 where: short stacking energy: -123.486 Base-Backbone interact. energy: -1.496 local terms energy: -124.800409 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -395.158836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.158836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.158836 (E_RNA) where: Base-Base interactions energy: -274.203 where: short stacking energy: -124.748 Base-Backbone interact. energy: -0.579 local terms energy: -120.377501 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -24.863 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -376.224438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.224438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.224438 (E_RNA) where: Base-Base interactions energy: -259.140 where: short stacking energy: -116.418 Base-Backbone interact. energy: -0.027 local terms energy: -117.057930 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -16.976 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -20.819 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: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -365.170631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.170631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.170631 (E_RNA) where: Base-Base interactions energy: -250.451 where: short stacking energy: -110.559 Base-Backbone interact. energy: -0.475 local terms energy: -114.244736 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -18.521 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: 5, replica: 4 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -370.818180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.818180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.818180 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -120.833 Base-Backbone interact. energy: -0.630 local terms energy: -114.822194 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -350.609567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.609567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.609567 (E_RNA) where: Base-Base interactions energy: -230.161 where: short stacking energy: -98.632 Base-Backbone interact. energy: -0.047 local terms energy: -120.402097 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -28.728 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: 5 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -269.085911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.085911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.085911 (E_RNA) where: Base-Base interactions energy: -172.010 where: short stacking energy: -77.202 Base-Backbone interact. energy: -0.949 local terms energy: -96.126476 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -13.258 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -119.255740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.255740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.255740 (E_RNA) where: Base-Base interactions energy: -44.498 where: short stacking energy: -36.243 Base-Backbone interact. energy: 0.603 local terms energy: -75.360595 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -14.689 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -4.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -117.055461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.055461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.055461 (E_RNA) where: Base-Base interactions energy: -47.326 where: short stacking energy: -23.945 Base-Backbone interact. energy: -0.624 local terms energy: -69.105902 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: 5.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -118.779217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.779217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.779217 (E_RNA) where: Base-Base interactions energy: -42.263 where: short stacking energy: -42.263 Base-Backbone interact. energy: -0.061 local terms energy: -76.455353 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -16.551 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -394.158647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.158647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.158647 (E_RNA) where: Base-Base interactions energy: -265.192 where: short stacking energy: -117.123 Base-Backbone interact. energy: -0.214 local terms energy: -128.753054 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -37.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -384.254758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.254758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.254758 (E_RNA) where: Base-Base interactions energy: -265.255 where: short stacking energy: -115.878 Base-Backbone interact. energy: 0.698 local terms energy: -119.698431 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -16.940 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: 3, replica: 9 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -382.279132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.279132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.279132 (E_RNA) where: Base-Base interactions energy: -263.603 where: short stacking energy: -124.058 Base-Backbone interact. energy: -0.004 local terms energy: -118.672069 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -21.814 flat angles P-C4'-P energy: -16.960 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: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -368.292301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.292301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.292301 (E_RNA) where: Base-Base interactions energy: -247.023 where: short stacking energy: -111.410 Base-Backbone interact. energy: 1.414 local terms energy: -122.683044 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -34.269 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: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -361.332822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.332822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.332822 (E_RNA) where: Base-Base interactions energy: -241.607 where: short stacking energy: -101.741 Base-Backbone interact. energy: -0.355 local terms energy: -119.370773 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -349.243673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.243673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.243673 (E_RNA) where: Base-Base interactions energy: -245.775 where: short stacking energy: -104.513 Base-Backbone interact. energy: -0.052 local terms energy: -103.416295 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -16.998 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: 7, replica: 5 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -290.196375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.196375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.196375 (E_RNA) where: Base-Base interactions energy: -185.566 where: short stacking energy: -79.988 Base-Backbone interact. energy: 0.244 local terms energy: -104.875059 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -29.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -129.550100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.550100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.550100 (E_RNA) where: Base-Base interactions energy: -44.739 where: short stacking energy: -33.565 Base-Backbone interact. energy: -0.686 local terms energy: -84.125187 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -7.637 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: 9, replica: 8 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -124.569663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.569663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.569663 (E_RNA) where: Base-Base interactions energy: -49.620 where: short stacking energy: -36.306 Base-Backbone interact. energy: 0.274 local terms energy: -75.223505 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -19.449 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -2.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -107.645991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.645991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.645991 (E_RNA) where: Base-Base interactions energy: -45.384 where: short stacking energy: -37.274 Base-Backbone interact. energy: -0.419 local terms energy: -61.843002 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -11.475 flat angles P-C4'-P energy: -11.772 tors. eta vs tors. theta energy: 2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -389.522712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.522712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.522712 (E_RNA) where: Base-Base interactions energy: -263.882 where: short stacking energy: -119.341 Base-Backbone interact. energy: -0.652 local terms energy: -124.988885 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -24.889 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -33.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -382.040367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.040367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.040367 (E_RNA) where: Base-Base interactions energy: -257.184 where: short stacking energy: -117.262 Base-Backbone interact. energy: -0.602 local terms energy: -124.254963 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -13.961 tors. eta vs tors. theta energy: -36.812 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: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -378.130131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.130131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.130131 (E_RNA) where: Base-Base interactions energy: -254.944 where: short stacking energy: -117.971 Base-Backbone interact. energy: -0.085 local terms energy: -123.102078 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -17.830 tors. eta vs tors. theta energy: -34.347 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: 9 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -370.164617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.164617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.164617 (E_RNA) where: Base-Base interactions energy: -243.687 where: short stacking energy: -98.786 Base-Backbone interact. energy: 0.666 local terms energy: -127.144092 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -35.625 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: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -365.484624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.484624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.484624 (E_RNA) where: Base-Base interactions energy: -247.615 where: short stacking energy: -108.150 Base-Backbone interact. energy: -0.005 local terms energy: -117.864239 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -30.981 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: 10 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -335.307483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.307483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.307483 (E_RNA) where: Base-Base interactions energy: -229.634 where: short stacking energy: -102.470 Base-Backbone interact. energy: -0.085 local terms energy: -105.588445 where: bonds (distance) C4'-P energy: -16.525 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -28.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -295.165621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.165621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.165621 (E_RNA) where: Base-Base interactions energy: -189.997 where: short stacking energy: -86.654 Base-Backbone interact. energy: -0.094 local terms energy: -105.074618 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -27.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -133.662959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.662959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.662959 (E_RNA) where: Base-Base interactions energy: -63.447 where: short stacking energy: -35.590 Base-Backbone interact. energy: 0.123 local terms energy: -70.339205 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -16.756 flat angles P-C4'-P energy: -8.319 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -117.262115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.262115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.262115 (E_RNA) where: Base-Base interactions energy: -35.431 where: short stacking energy: -35.431 Base-Backbone interact. energy: -0.463 local terms energy: -81.368175 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -4.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -113.748659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.748659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.748659 (E_RNA) where: Base-Base interactions energy: -37.396 where: short stacking energy: -32.201 Base-Backbone interact. energy: -0.494 local terms energy: -75.859267 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -9.387 tors. eta vs tors. theta energy: -6.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -391.781068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.781068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.781068 (E_RNA) where: Base-Base interactions energy: -259.363 where: short stacking energy: -118.722 Base-Backbone interact. energy: -0.007 local terms energy: -132.411921 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -18.706 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -391.187464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.187464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.187464 (E_RNA) where: Base-Base interactions energy: -261.602 where: short stacking energy: -119.473 Base-Backbone interact. energy: -0.634 local terms energy: -128.951865 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -370.043191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.043191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.043191 (E_RNA) where: Base-Base interactions energy: -252.350 where: short stacking energy: -111.290 Base-Backbone interact. energy: -0.468 local terms energy: -117.224306 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -13.614 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: 4, replica: 7 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -373.750347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.750347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.750347 (E_RNA) where: Base-Base interactions energy: -248.391 where: short stacking energy: -112.990 Base-Backbone interact. energy: -0.001 local terms energy: -125.358099 where: bonds (distance) C4'-P energy: -25.466 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -17.276 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: 5, replica: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -363.337348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.337348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.337348 (E_RNA) where: Base-Base interactions energy: -247.780 where: short stacking energy: -115.085 Base-Backbone interact. energy: -0.713 local terms energy: -114.843996 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -349.008657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.008657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.008657 (E_RNA) where: Base-Base interactions energy: -244.184 where: short stacking energy: -107.950 Base-Backbone interact. energy: -0.874 local terms energy: -103.950836 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -265.914628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.914628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.914628 (E_RNA) where: Base-Base interactions energy: -171.907 where: short stacking energy: -74.816 Base-Backbone interact. energy: -0.671 local terms energy: -93.336460 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -13.481 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -21.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -129.334881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.334881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.334881 (E_RNA) where: Base-Base interactions energy: -48.557 where: short stacking energy: -36.169 Base-Backbone interact. energy: -1.223 local terms energy: -79.554566 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -15.492 tors. eta vs tors. theta energy: -2.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -121.339938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.339938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.339938 (E_RNA) where: Base-Base interactions energy: -40.777 where: short stacking energy: -30.298 Base-Backbone interact. energy: -1.759 local terms energy: -78.804005 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: 3.194 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: 8 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -108.233916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.233916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.233916 (E_RNA) where: Base-Base interactions energy: -40.003 where: short stacking energy: -38.983 Base-Backbone interact. energy: -0.276 local terms energy: -67.954591 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: 2.447 tors. eta vs tors. theta energy: 1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -397.547463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.547463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.547463 (E_RNA) where: Base-Base interactions energy: -269.267 where: short stacking energy: -127.341 Base-Backbone interact. energy: -0.583 local terms energy: -127.697579 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -16.904 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -390.515263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.515263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.515263 (E_RNA) where: Base-Base interactions energy: -268.220 where: short stacking energy: -122.274 Base-Backbone interact. energy: -0.734 local terms energy: -121.561356 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -37.675 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: 7 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -373.086391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.086391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.086391 (E_RNA) where: Base-Base interactions energy: -247.014 where: short stacking energy: -107.637 Base-Backbone interact. energy: -0.000 local terms energy: -126.072101 where: bonds (distance) C4'-P energy: -26.159 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -32.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -370.999177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.999177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.999177 (E_RNA) where: Base-Base interactions energy: -246.978 where: short stacking energy: -117.015 Base-Backbone interact. energy: -0.792 local terms energy: -123.229461 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -38.602 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: 5, replica: 10 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -357.272318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.272318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.272318 (E_RNA) where: Base-Base interactions energy: -250.475 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.002 local terms energy: -106.795603 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -16.513 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -16.460 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: 9 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -356.709577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.709577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.709577 (E_RNA) where: Base-Base interactions energy: -246.280 where: short stacking energy: -108.280 Base-Backbone interact. energy: -0.062 local terms energy: -110.367393 where: bonds (distance) C4'-P energy: -22.592 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -29.936 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: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -270.346178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.346178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.346178 (E_RNA) where: Base-Base interactions energy: -178.800 where: short stacking energy: -77.439 Base-Backbone interact. energy: -0.257 local terms energy: -91.288542 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -18.093 flat angles C4'-P-C4' energy: -18.568 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -21.317 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: 1 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -146.911821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.911821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.911821 (E_RNA) where: Base-Base interactions energy: -70.882 where: short stacking energy: -52.662 Base-Backbone interact. energy: 1.324 local terms energy: -77.354020 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -16.928 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -6.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -143.972917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.972917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.972917 (E_RNA) where: Base-Base interactions energy: -51.343 where: short stacking energy: -51.343 Base-Backbone interact. energy: -0.022 local terms energy: -92.608312 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -17.630 flat angles P-C4'-P energy: -18.251 tors. eta vs tors. theta energy: -12.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -123.020885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.020885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.020885 (E_RNA) where: Base-Base interactions energy: -44.548 where: short stacking energy: -44.548 Base-Backbone interact. energy: 0.832 local terms energy: -79.304969 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -20.747 flat angles C4'-P-C4' energy: -18.601 flat angles P-C4'-P energy: -9.977 tors. eta vs tors. theta energy: -8.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -394.903503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.903503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.903503 (E_RNA) where: Base-Base interactions energy: -271.020 where: short stacking energy: -123.207 Base-Backbone interact. energy: -0.083 local terms energy: -123.800328 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -385.105079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.105079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.105079 (E_RNA) where: Base-Base interactions energy: -263.187 where: short stacking energy: -113.693 Base-Backbone interact. energy: -0.056 local terms energy: -121.862124 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -381.304518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.304518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.304518 (E_RNA) where: Base-Base interactions energy: -256.919 where: short stacking energy: -120.059 Base-Backbone interact. energy: -0.054 local terms energy: -124.331870 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -36.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -368.578655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.578655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.578655 (E_RNA) where: Base-Base interactions energy: -250.801 where: short stacking energy: -108.097 Base-Backbone interact. energy: -0.045 local terms energy: -117.732564 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -351.109459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.109459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.109459 (E_RNA) where: Base-Base interactions energy: -242.700 where: short stacking energy: -111.242 Base-Backbone interact. energy: -0.235 local terms energy: -108.173836 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -11.712 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -18.733 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: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -348.523313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.523313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.523313 (E_RNA) where: Base-Base interactions energy: -237.097 where: short stacking energy: -111.802 Base-Backbone interact. energy: -0.045 local terms energy: -111.381430 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -31.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -262.528832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.528832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.528832 (E_RNA) where: Base-Base interactions energy: -174.780 where: short stacking energy: -76.027 Base-Backbone interact. energy: -0.260 local terms energy: -87.489270 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -17.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -157.095814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.095814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.095814 (E_RNA) where: Base-Base interactions energy: -75.670 where: short stacking energy: -47.011 Base-Backbone interact. energy: -0.203 local terms energy: -81.223116 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -21.090 flat angles P-C4'-P energy: -15.941 tors. eta vs tors. theta energy: -5.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -116.159510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.159510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.159510 (E_RNA) where: Base-Base interactions energy: -40.157 where: short stacking energy: -38.629 Base-Backbone interact. energy: -0.490 local terms energy: -75.512978 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -1.129 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: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -108.206625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.206625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.206625 (E_RNA) where: Base-Base interactions energy: -51.484 where: short stacking energy: -34.813 Base-Backbone interact. energy: -0.303 local terms energy: -56.419538 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -5.568 tors. eta vs tors. theta energy: 2.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -391.893511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.893511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.893511 (E_RNA) where: Base-Base interactions energy: -266.013 where: short stacking energy: -126.031 Base-Backbone interact. energy: -0.460 local terms energy: -125.420103 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -390.510970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.510970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.510970 (E_RNA) where: Base-Base interactions energy: -265.533 where: short stacking energy: -115.199 Base-Backbone interact. energy: -0.406 local terms energy: -124.571659 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -16.128 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: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -392.034999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.034999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.034999 (E_RNA) where: Base-Base interactions energy: -265.049 where: short stacking energy: -126.090 Base-Backbone interact. energy: -0.003 local terms energy: -126.983187 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -19.969 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: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -360.952547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.952547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.952547 (E_RNA) where: Base-Base interactions energy: -251.558 where: short stacking energy: -106.487 Base-Backbone interact. energy: -0.167 local terms energy: -109.228390 where: bonds (distance) C4'-P energy: -19.054 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -16.721 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: 5, replica: 4 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -354.059487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.059487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.059487 (E_RNA) where: Base-Base interactions energy: -235.137 where: short stacking energy: -109.150 Base-Backbone interact. energy: -0.457 local terms energy: -118.466024 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -309.341695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.341695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.341695 (E_RNA) where: Base-Base interactions energy: -206.220 where: short stacking energy: -83.120 Base-Backbone interact. energy: -0.124 local terms energy: -102.998220 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -14.272 tors. eta vs tors. theta energy: -26.305 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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -267.845178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.845178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.845178 (E_RNA) where: Base-Base interactions energy: -180.585 where: short stacking energy: -70.060 Base-Backbone interact. energy: -0.497 local terms energy: -86.763069 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -9.070 tors. eta vs tors. theta energy: -17.460 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: 336 Temperature: 1.250000 Total energy: -112.544419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.544419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.544419 (E_RNA) where: Base-Base interactions energy: -38.795 where: short stacking energy: -37.256 Base-Backbone interact. energy: -0.362 local terms energy: -73.386732 where: bonds (distance) C4'-P energy: -14.802 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -21.470 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -1.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -111.728087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.728087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.728087 (E_RNA) where: Base-Base interactions energy: -36.538 where: short stacking energy: -36.066 Base-Backbone interact. energy: -1.826 local terms energy: -73.363965 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -3.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -100.115083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.115083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.115083 (E_RNA) where: Base-Base interactions energy: -35.264 where: short stacking energy: -35.177 Base-Backbone interact. energy: -0.335 local terms energy: -64.515774 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -13.461 flat angles C4'-P-C4' energy: -13.887 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -0.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -395.428733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.428733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.428733 (E_RNA) where: Base-Base interactions energy: -256.108 where: short stacking energy: -121.847 Base-Backbone interact. energy: -0.385 local terms energy: -138.935727 where: bonds (distance) C4'-P energy: -27.550 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -40.221 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: 10 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -384.134842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.134842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.134842 (E_RNA) where: Base-Base interactions energy: -259.870 where: short stacking energy: -123.186 Base-Backbone interact. energy: -0.342 local terms energy: -123.922782 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -26.001 flat angles P-C4'-P energy: -19.375 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -383.515632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.515632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.515632 (E_RNA) where: Base-Base interactions energy: -261.825 where: short stacking energy: -114.543 Base-Backbone interact. energy: -0.671 local terms energy: -121.019337 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -19.994 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -37.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -362.523318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.523318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.523318 (E_RNA) where: Base-Base interactions energy: -253.781 where: short stacking energy: -108.387 Base-Backbone interact. energy: -0.277 local terms energy: -108.465052 where: bonds (distance) C4'-P energy: -13.560 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -15.579 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: 5, replica: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -365.121647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.121647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.121647 (E_RNA) where: Base-Base interactions energy: -250.296 where: short stacking energy: -114.909 Base-Backbone interact. energy: -0.262 local terms energy: -114.563524 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -17.768 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -31.102 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -281.932818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.932818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.932818 (E_RNA) where: Base-Base interactions energy: -186.495 where: short stacking energy: -81.759 Base-Backbone interact. energy: -0.322 local terms energy: -95.116148 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -21.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -284.753175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.753175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.753175 (E_RNA) where: Base-Base interactions energy: -189.563 where: short stacking energy: -89.688 Base-Backbone interact. energy: -0.048 local terms energy: -95.141877 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -27.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -115.906492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.906492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.906492 (E_RNA) where: Base-Base interactions energy: -46.477 where: short stacking energy: -40.098 Base-Backbone interact. energy: -0.033 local terms energy: -69.396938 where: bonds (distance) C4'-P energy: -12.618 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -15.775 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -1.594 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: 337 Temperature: 1.300000 Total energy: -113.068708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.068708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.068708 (E_RNA) where: Base-Base interactions energy: -40.271 where: short stacking energy: -30.463 Base-Backbone interact. energy: -1.043 local terms energy: -71.755072 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -3.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -98.382512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.382512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.382512 (E_RNA) where: Base-Base interactions energy: -27.072 where: short stacking energy: -27.072 Base-Backbone interact. energy: -0.186 local terms energy: -71.124533 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -15.728 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -3.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -384.989919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.989919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.989919 (E_RNA) where: Base-Base interactions energy: -257.754 where: short stacking energy: -119.960 Base-Backbone interact. energy: -0.473 local terms energy: -126.762970 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -35.780 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: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -380.688918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.688918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.688918 (E_RNA) where: Base-Base interactions energy: -258.765 where: short stacking energy: -111.591 Base-Backbone interact. energy: -0.034 local terms energy: -121.890622 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -17.688 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: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -372.414874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.414874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.414874 (E_RNA) where: Base-Base interactions energy: -250.960 where: short stacking energy: -115.050 Base-Backbone interact. energy: -0.049 local terms energy: -121.406036 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -17.859 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: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -384.760999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.760999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.760999 (E_RNA) where: Base-Base interactions energy: -264.076 where: short stacking energy: -115.472 Base-Backbone interact. energy: -0.305 local terms energy: -120.380043 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -34.594 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: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -370.583161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.583161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.583161 (E_RNA) where: Base-Base interactions energy: -254.408 where: short stacking energy: -103.965 Base-Backbone interact. energy: -0.386 local terms energy: -115.789468 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -23.592 flat angles P-C4'-P energy: -17.819 tors. eta vs tors. theta energy: -34.863 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: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -296.062944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.062944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.062944 (E_RNA) where: Base-Base interactions energy: -187.260 where: short stacking energy: -74.711 Base-Backbone interact. energy: 0.566 local terms energy: -109.369752 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -318.401864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.401864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.401864 (E_RNA) where: Base-Base interactions energy: -210.465 where: short stacking energy: -100.926 Base-Backbone interact. energy: -0.495 local terms energy: -107.441925 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -32.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -123.032092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.032092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.032092 (E_RNA) where: Base-Base interactions energy: -53.539 where: short stacking energy: -45.811 Base-Backbone interact. energy: -0.207 local terms energy: -69.286169 where: bonds (distance) C4'-P energy: -9.629 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -17.894 flat angles P-C4'-P energy: -14.653 tors. eta vs tors. theta energy: -10.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -124.986199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.986199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.986199 (E_RNA) where: Base-Base interactions energy: -52.519 where: short stacking energy: -46.526 Base-Backbone interact. energy: -0.202 local terms energy: -72.265734 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -7.155 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: 338 Temperature: 1.350000 Total energy: -108.526358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.526358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.526358 (E_RNA) where: Base-Base interactions energy: -46.078 where: short stacking energy: -37.365 Base-Backbone interact. energy: -0.135 local terms energy: -62.312608 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -13.704 flat angles P-C4'-P energy: -7.956 tors. eta vs tors. theta energy: -3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -388.470839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.470839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.470839 (E_RNA) where: Base-Base interactions energy: -261.725 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.022 local terms energy: -126.723157 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -32.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -384.104199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.104199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.104199 (E_RNA) where: Base-Base interactions energy: -258.906 where: short stacking energy: -109.722 Base-Backbone interact. energy: -0.415 local terms energy: -124.783421 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -20.700 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: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -382.436902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.436902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.436902 (E_RNA) where: Base-Base interactions energy: -256.631 where: short stacking energy: -120.770 Base-Backbone interact. energy: -1.108 local terms energy: -124.697388 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -366.757347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.757347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.757347 (E_RNA) where: Base-Base interactions energy: -243.635 where: short stacking energy: -110.104 Base-Backbone interact. energy: -0.921 local terms energy: -122.201941 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -369.028753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.028753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.028753 (E_RNA) where: Base-Base interactions energy: -247.631 where: short stacking energy: -115.961 Base-Backbone interact. energy: -0.729 local terms energy: -120.669144 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -317.240328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.240328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.240328 (E_RNA) where: Base-Base interactions energy: -204.350 where: short stacking energy: -92.778 Base-Backbone interact. energy: -0.499 local terms energy: -112.390781 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -16.363 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: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -271.900331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.900331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.900331 (E_RNA) where: Base-Base interactions energy: -183.552 where: short stacking energy: -79.083 Base-Backbone interact. energy: -0.295 local terms energy: -88.053259 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -16.848 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -15.360 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: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -135.306249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.306249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.306249 (E_RNA) where: Base-Base interactions energy: -67.240 where: short stacking energy: -40.202 Base-Backbone interact. energy: -1.840 local terms energy: -66.226596 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -15.634 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -1.186 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: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -115.627370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.627370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.627370 (E_RNA) where: Base-Base interactions energy: -42.688 where: short stacking energy: -37.375 Base-Backbone interact. energy: -0.152 local terms energy: -72.787657 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -0.206 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: 6 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -113.107214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.107214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.107214 (E_RNA) where: Base-Base interactions energy: -45.880 where: short stacking energy: -39.100 Base-Backbone interact. energy: -1.309 local terms energy: -65.918653 where: bonds (distance) C4'-P energy: -16.318 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -12.975 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -1.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -386.064555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.064555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.064555 (E_RNA) where: Base-Base interactions energy: -260.765 where: short stacking energy: -118.805 Base-Backbone interact. energy: -0.033 local terms energy: -125.266688 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -16.800 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: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -392.624175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.624175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.624175 (E_RNA) where: Base-Base interactions energy: -266.571 where: short stacking energy: -121.064 Base-Backbone interact. energy: -0.589 local terms energy: -125.464269 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -376.173409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.173409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.173409 (E_RNA) where: Base-Base interactions energy: -245.461 where: short stacking energy: -106.598 Base-Backbone interact. energy: -0.293 local terms energy: -130.418870 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -363.259185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.259185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.259185 (E_RNA) where: Base-Base interactions energy: -254.214 where: short stacking energy: -110.569 Base-Backbone interact. energy: -0.026 local terms energy: -109.019134 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -31.094 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: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -329.456503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.456503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.456503 (E_RNA) where: Base-Base interactions energy: -225.878 where: short stacking energy: -101.572 Base-Backbone interact. energy: -0.085 local terms energy: -103.493580 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -357.497862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.497862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.497862 (E_RNA) where: Base-Base interactions energy: -236.855 where: short stacking energy: -104.087 Base-Backbone interact. energy: -0.009 local terms energy: -120.634184 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -35.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -286.298516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.298516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.298516 (E_RNA) where: Base-Base interactions energy: -183.446 where: short stacking energy: -82.815 Base-Backbone interact. energy: -0.589 local terms energy: -102.263006 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -18.325 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -25.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -137.244227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.244227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.244227 (E_RNA) where: Base-Base interactions energy: -64.134 where: short stacking energy: -38.132 Base-Backbone interact. energy: -0.294 local terms energy: -72.815613 where: bonds (distance) C4'-P energy: -12.592 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -1.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -116.904386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.904386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.904386 (E_RNA) where: Base-Base interactions energy: -42.486 where: short stacking energy: -24.137 Base-Backbone interact. energy: 0.325 local terms energy: -74.743224 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -7.583 tors. eta vs tors. theta energy: -0.380 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: 6 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -117.286094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.286094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.286094 (E_RNA) where: Base-Base interactions energy: -43.982 where: short stacking energy: -43.982 Base-Backbone interact. energy: -0.187 local terms energy: -73.117246 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -16.812 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -7.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -390.714449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.714449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.714449 (E_RNA) where: Base-Base interactions energy: -264.291 where: short stacking energy: -113.886 Base-Backbone interact. energy: -1.943 local terms energy: -124.479955 where: bonds (distance) C4'-P energy: -21.822 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -26.361 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -36.078 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: 10 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -378.800890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.800890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.800890 (E_RNA) where: Base-Base interactions energy: -260.200 where: short stacking energy: -121.253 Base-Backbone interact. energy: -0.634 local terms energy: -117.967180 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -28.003 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -32.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -387.825103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.825103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.825103 (E_RNA) where: Base-Base interactions energy: -258.841 where: short stacking energy: -115.485 Base-Backbone interact. energy: -0.005 local terms energy: -128.978854 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -20.646 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: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -366.770506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.770506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.770506 (E_RNA) where: Base-Base interactions energy: -253.169 where: short stacking energy: -108.760 Base-Backbone interact. energy: -0.014 local terms energy: -113.587419 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -33.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -325.154558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.154558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.154558 (E_RNA) where: Base-Base interactions energy: -214.235 where: short stacking energy: -92.986 Base-Backbone interact. energy: -0.157 local terms energy: -110.762738 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -28.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -363.405593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.405593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.405593 (E_RNA) where: Base-Base interactions energy: -239.666 where: short stacking energy: -104.671 Base-Backbone interact. energy: -0.271 local terms energy: -123.468401 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -16.308 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: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -283.609667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.609667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.609667 (E_RNA) where: Base-Base interactions energy: -190.028 where: short stacking energy: -77.488 Base-Backbone interact. energy: 0.665 local terms energy: -94.246923 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -20.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -123.026362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.026362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.026362 (E_RNA) where: Base-Base interactions energy: -45.044 where: short stacking energy: -40.271 Base-Backbone interact. energy: -0.190 local terms energy: -77.793311 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -10.170 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: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -120.104737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.104737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.104737 (E_RNA) where: Base-Base interactions energy: -53.396 where: short stacking energy: -35.657 Base-Backbone interact. energy: 1.234 local terms energy: -67.942058 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: 2.833 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: 341 Temperature: 1.350000 Total energy: -122.925766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.925766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.925766 (E_RNA) where: Base-Base interactions energy: -45.940 where: short stacking energy: -44.187 Base-Backbone interact. energy: -0.285 local terms energy: -76.701015 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -1.348 tors. eta vs tors. theta energy: -10.998 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: 10 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -390.962876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.962876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.962876 (E_RNA) where: Base-Base interactions energy: -265.418 where: short stacking energy: -120.305 Base-Backbone interact. energy: -0.001 local terms energy: -125.544438 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -18.451 tors. eta vs tors. theta energy: -34.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -386.054970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.054970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.054970 (E_RNA) where: Base-Base interactions energy: -257.734 where: short stacking energy: -111.263 Base-Backbone interact. energy: -0.529 local terms energy: -127.791720 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -34.690 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -383.144343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.144343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.144343 (E_RNA) where: Base-Base interactions energy: -255.278 where: short stacking energy: -117.317 Base-Backbone interact. energy: -0.446 local terms energy: -127.419892 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -33.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -360.106777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.106777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.106777 (E_RNA) where: Base-Base interactions energy: -249.659 where: short stacking energy: -109.284 Base-Backbone interact. energy: -0.473 local terms energy: -109.974339 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -30.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -364.319208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.319208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.319208 (E_RNA) where: Base-Base interactions energy: -250.280 where: short stacking energy: -113.379 Base-Backbone interact. energy: 1.352 local terms energy: -115.391273 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -14.425 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: 6, replica: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -352.829835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.829835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.829835 (E_RNA) where: Base-Base interactions energy: -244.586 where: short stacking energy: -102.710 Base-Backbone interact. energy: -0.004 local terms energy: -108.239927 where: bonds (distance) C4'-P energy: -10.970 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -34.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -276.252814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.252814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.252814 (E_RNA) where: Base-Base interactions energy: -178.924 where: short stacking energy: -76.189 Base-Backbone interact. energy: -0.181 local terms energy: -97.147519 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -23.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -112.766894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.766894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.766894 (E_RNA) where: Base-Base interactions energy: -47.431 where: short stacking energy: -33.812 Base-Backbone interact. energy: -0.238 local terms energy: -65.097348 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: 7.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -140.091142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.091142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.091142 (E_RNA) where: Base-Base interactions energy: -57.326 where: short stacking energy: -35.128 Base-Backbone interact. energy: -0.189 local terms energy: -82.576057 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -21.864 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -2.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -98.731331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.731331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.731331 (E_RNA) where: Base-Base interactions energy: -38.500 where: short stacking energy: -21.308 Base-Backbone interact. energy: -0.251 local terms energy: -59.980346 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -5.048 tors. eta vs tors. theta energy: 1.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -398.589514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.589514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.589514 (E_RNA) where: Base-Base interactions energy: -269.101 where: short stacking energy: -126.184 Base-Backbone interact. energy: -0.000 local terms energy: -129.487713 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -20.880 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: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -390.333108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.333108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.333108 (E_RNA) where: Base-Base interactions energy: -271.514 where: short stacking energy: -124.311 Base-Backbone interact. energy: -0.003 local terms energy: -118.816411 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -382.568981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.568981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.568981 (E_RNA) where: Base-Base interactions energy: -267.293 where: short stacking energy: -119.764 Base-Backbone interact. energy: -0.007 local terms energy: -115.268212 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -31.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -376.854033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.854033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.854033 (E_RNA) where: Base-Base interactions energy: -252.832 where: short stacking energy: -114.377 Base-Backbone interact. energy: -0.006 local terms energy: -124.015987 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -36.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -337.708573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.708573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.708573 (E_RNA) where: Base-Base interactions energy: -225.257 where: short stacking energy: -102.626 Base-Backbone interact. energy: -0.117 local terms energy: -112.334561 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -31.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -352.816339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.816339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.816339 (E_RNA) where: Base-Base interactions energy: -239.044 where: short stacking energy: -106.674 Base-Backbone interact. energy: -0.200 local terms energy: -113.572381 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -16.107 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: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -273.681181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.681181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.681181 (E_RNA) where: Base-Base interactions energy: -176.051 where: short stacking energy: -76.897 Base-Backbone interact. energy: -1.023 local terms energy: -96.607059 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -18.404 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: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -123.966952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.966952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.966952 (E_RNA) where: Base-Base interactions energy: -39.722 where: short stacking energy: -39.499 Base-Backbone interact. energy: 1.484 local terms energy: -85.728931 where: bonds (distance) C4'-P energy: -24.417 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -8.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -129.802117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.802117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.802117 (E_RNA) where: Base-Base interactions energy: -58.163 where: short stacking energy: -39.792 Base-Backbone interact. energy: 3.309 local terms energy: -74.948304 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -20.420 flat angles P-C4'-P energy: -6.307 tors. eta vs tors. theta energy: -7.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -107.440293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.440293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.440293 (E_RNA) where: Base-Base interactions energy: -33.891 where: short stacking energy: -33.891 Base-Backbone interact. energy: -0.147 local terms energy: -73.401633 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -4.999 tors. eta vs tors. theta energy: -7.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -402.369534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.369534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.369534 (E_RNA) where: Base-Base interactions energy: -271.487 where: short stacking energy: -120.755 Base-Backbone interact. energy: -0.486 local terms energy: -130.395979 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -21.378 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -387.085989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.085989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.085989 (E_RNA) where: Base-Base interactions energy: -261.322 where: short stacking energy: -110.169 Base-Backbone interact. energy: -0.170 local terms energy: -125.593688 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -373.940329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.940329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.940329 (E_RNA) where: Base-Base interactions energy: -251.930 where: short stacking energy: -112.588 Base-Backbone interact. energy: -0.771 local terms energy: -121.239751 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -23.610 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -33.769 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: 3 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -373.048090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.048090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.048090 (E_RNA) where: Base-Base interactions energy: -267.947 where: short stacking energy: -116.456 Base-Backbone interact. energy: -0.002 local terms energy: -105.099874 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -343.043365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.043365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.043365 (E_RNA) where: Base-Base interactions energy: -226.820 where: short stacking energy: -91.256 Base-Backbone interact. energy: -0.053 local terms energy: -116.170729 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -23.003 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -15.273 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: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -331.906468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.906468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.906468 (E_RNA) where: Base-Base interactions energy: -225.292 where: short stacking energy: -100.808 Base-Backbone interact. energy: -0.663 local terms energy: -105.951027 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -14.984 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -28.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -293.773430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.773430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.773430 (E_RNA) where: Base-Base interactions energy: -193.638 where: short stacking energy: -85.796 Base-Backbone interact. energy: -0.679 local terms energy: -99.456384 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -13.572 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -24.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -119.936005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.936005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.936005 (E_RNA) where: Base-Base interactions energy: -50.413 where: short stacking energy: -27.894 Base-Backbone interact. energy: -0.252 local terms energy: -69.271300 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -14.863 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -125.584919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.584919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.584919 (E_RNA) where: Base-Base interactions energy: -51.029 where: short stacking energy: -34.297 Base-Backbone interact. energy: -0.854 local terms energy: -73.702115 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -15.102 flat angles P-C4'-P energy: -16.947 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: 10, replica: 1 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -108.026731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.026731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.026731 (E_RNA) where: Base-Base interactions energy: -39.170 where: short stacking energy: -36.714 Base-Backbone interact. energy: -0.401 local terms energy: -68.455878 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -18.030 flat angles P-C4'-P energy: -4.532 tors. eta vs tors. theta energy: -0.497 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: 10 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -398.000287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.000287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.000287 (E_RNA) where: Base-Base interactions energy: -275.428 where: short stacking energy: -128.569 Base-Backbone interact. energy: -0.004 local terms energy: -122.569006 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -36.553 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: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -382.230627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.230627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.230627 (E_RNA) where: Base-Base interactions energy: -261.233 where: short stacking energy: -115.739 Base-Backbone interact. energy: -0.009 local terms energy: -120.988543 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -383.688357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.688357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.688357 (E_RNA) where: Base-Base interactions energy: -265.226 where: short stacking energy: -119.398 Base-Backbone interact. energy: -0.000 local terms energy: -118.461759 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -12.769 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: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -370.066042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.066042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.066042 (E_RNA) where: Base-Base interactions energy: -248.202 where: short stacking energy: -106.672 Base-Backbone interact. energy: -0.443 local terms energy: -121.420427 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -25.416 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -30.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -361.774689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.774689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.774689 (E_RNA) where: Base-Base interactions energy: -241.196 where: short stacking energy: -99.893 Base-Backbone interact. energy: -0.310 local terms energy: -120.268518 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -339.541754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.541754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.541754 (E_RNA) where: Base-Base interactions energy: -228.921 where: short stacking energy: -98.622 Base-Backbone interact. energy: -0.003 local terms energy: -110.617531 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -28.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -290.601591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.601591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.601591 (E_RNA) where: Base-Base interactions energy: -200.786 where: short stacking energy: -83.730 Base-Backbone interact. energy: -0.592 local terms energy: -89.223624 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -16.276 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -10.530 tors. eta vs tors. theta energy: -20.573 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: 8 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -112.676102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.676102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.676102 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -31.195 Base-Backbone interact. energy: -0.753 local terms energy: -72.010022 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -14.303 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -121.195679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.195679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.195679 (E_RNA) where: Base-Base interactions energy: -48.125 where: short stacking energy: -27.683 Base-Backbone interact. energy: -0.589 local terms energy: -72.481642 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -9.392 tors. eta vs tors. theta energy: 0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -107.318042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.318042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.318042 (E_RNA) where: Base-Base interactions energy: -49.157 where: short stacking energy: -23.924 Base-Backbone interact. energy: -0.805 local terms energy: -57.355503 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -18.409 flat angles C4'-P-C4' energy: -13.760 flat angles P-C4'-P energy: -11.258 tors. eta vs tors. theta energy: 5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -393.536174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.536174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.536174 (E_RNA) where: Base-Base interactions energy: -262.421 where: short stacking energy: -120.866 Base-Backbone interact. energy: -0.001 local terms energy: -131.114286 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -21.871 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: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -387.537388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.537388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.537388 (E_RNA) where: Base-Base interactions energy: -259.082 where: short stacking energy: -110.617 Base-Backbone interact. energy: -0.015 local terms energy: -128.440426 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -22.012 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -379.894720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.894720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.894720 (E_RNA) where: Base-Base interactions energy: -262.083 where: short stacking energy: -115.225 Base-Backbone interact. energy: -0.061 local terms energy: -117.751397 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -13.395 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: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -360.193855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.193855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.193855 (E_RNA) where: Base-Base interactions energy: -246.815 where: short stacking energy: -108.644 Base-Backbone interact. energy: -0.002 local terms energy: -113.376834 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -32.490 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: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -359.209017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.209017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.209017 (E_RNA) where: Base-Base interactions energy: -245.818 where: short stacking energy: -111.094 Base-Backbone interact. energy: -0.004 local terms energy: -113.386522 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -35.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -324.201207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.201207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.201207 (E_RNA) where: Base-Base interactions energy: -208.818 where: short stacking energy: -95.289 Base-Backbone interact. energy: -0.653 local terms energy: -114.730734 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -281.328859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.328859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.328859 (E_RNA) where: Base-Base interactions energy: -186.329 where: short stacking energy: -78.794 Base-Backbone interact. energy: 0.219 local terms energy: -95.219665 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -20.133 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: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -135.120223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.120223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.120223 (E_RNA) where: Base-Base interactions energy: -65.066 where: short stacking energy: -56.344 Base-Backbone interact. energy: -0.140 local terms energy: -69.914189 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -16.496 flat angles P-C4'-P energy: -7.563 tors. eta vs tors. theta energy: -9.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -116.925163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.925163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.925163 (E_RNA) where: Base-Base interactions energy: -45.990 where: short stacking energy: -34.473 Base-Backbone interact. energy: -0.801 local terms energy: -70.134242 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -10.973 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -4.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -102.671199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.671199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.671199 (E_RNA) where: Base-Base interactions energy: -44.186 where: short stacking energy: -35.542 Base-Backbone interact. energy: -0.298 local terms energy: -58.186875 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -14.772 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: 2.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -382.154017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.154017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.154017 (E_RNA) where: Base-Base interactions energy: -259.321 where: short stacking energy: -118.416 Base-Backbone interact. energy: -0.028 local terms energy: -122.804566 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -21.077 tors. eta vs tors. theta energy: -31.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -377.157725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.157725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.157725 (E_RNA) where: Base-Base interactions energy: -250.924 where: short stacking energy: -109.656 Base-Backbone interact. energy: -1.747 local terms energy: -124.487238 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -19.100 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: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -370.745966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.745966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.745966 (E_RNA) where: Base-Base interactions energy: -253.051 where: short stacking energy: -109.829 Base-Backbone interact. energy: -0.714 local terms energy: -116.980358 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -35.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -362.638522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.638522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.638522 (E_RNA) where: Base-Base interactions energy: -242.173 where: short stacking energy: -106.026 Base-Backbone interact. energy: 0.578 local terms energy: -121.042965 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -17.529 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: 5, replica: 7 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -372.304185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.304185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.304185 (E_RNA) where: Base-Base interactions energy: -255.543 where: short stacking energy: -112.853 Base-Backbone interact. energy: -0.104 local terms energy: -116.656588 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -33.828 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -347.390732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.390732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.390732 (E_RNA) where: Base-Base interactions energy: -239.487 where: short stacking energy: -103.713 Base-Backbone interact. energy: -0.131 local terms energy: -107.773620 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -28.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -304.772293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.772293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.772293 (E_RNA) where: Base-Base interactions energy: -199.103 where: short stacking energy: -92.744 Base-Backbone interact. energy: -0.104 local terms energy: -105.565211 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -29.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -129.049009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.049009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.049009 (E_RNA) where: Base-Base interactions energy: -54.223 where: short stacking energy: -50.733 Base-Backbone interact. energy: 0.439 local terms energy: -75.264534 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -5.208 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: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -129.812382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.812382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.812382 (E_RNA) where: Base-Base interactions energy: -48.515 where: short stacking energy: -47.993 Base-Backbone interact. energy: 0.175 local terms energy: -81.472222 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -26.432 flat angles C4'-P-C4' energy: -12.064 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -127.731970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.731970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.731970 (E_RNA) where: Base-Base interactions energy: -51.763 where: short stacking energy: -45.029 Base-Backbone interact. energy: -1.399 local terms energy: -74.569648 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -15.412 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -7.982 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: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -396.501505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.501505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.501505 (E_RNA) where: Base-Base interactions energy: -272.680 where: short stacking energy: -119.585 Base-Backbone interact. energy: -0.016 local terms energy: -123.806142 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -389.869634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.869634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.869634 (E_RNA) where: Base-Base interactions energy: -270.583 where: short stacking energy: -123.183 Base-Backbone interact. energy: -0.000 local terms energy: -119.286349 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -35.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -374.291251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.291251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.291251 (E_RNA) where: Base-Base interactions energy: -257.004 where: short stacking energy: -114.597 Base-Backbone interact. energy: -0.795 local terms energy: -116.492116 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -19.079 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: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -374.686815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.686815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.686815 (E_RNA) where: Base-Base interactions energy: -262.880 where: short stacking energy: -120.988 Base-Backbone interact. energy: -0.009 local terms energy: -111.798250 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -34.400 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: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -352.688061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.688061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.688061 (E_RNA) where: Base-Base interactions energy: -236.174 where: short stacking energy: -114.369 Base-Backbone interact. energy: 0.399 local terms energy: -116.913237 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -28.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -344.873991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.873991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.873991 (E_RNA) where: Base-Base interactions energy: -233.302 where: short stacking energy: -104.157 Base-Backbone interact. energy: -0.655 local terms energy: -110.917167 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -12.328 tors. eta vs tors. theta energy: -31.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -290.298325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.298325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.298325 (E_RNA) where: Base-Base interactions energy: -180.715 where: short stacking energy: -87.941 Base-Backbone interact. energy: -0.303 local terms energy: -109.280826 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -115.365583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.365583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.365583 (E_RNA) where: Base-Base interactions energy: -47.574 where: short stacking energy: -40.865 Base-Backbone interact. energy: -0.246 local terms energy: -67.546000 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -2.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -103.927763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.927763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.927763 (E_RNA) where: Base-Base interactions energy: -36.020 where: short stacking energy: -26.331 Base-Backbone interact. energy: -0.563 local terms energy: -67.344113 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.838 flat angles C4'-P-C4' energy: -11.986 flat angles P-C4'-P energy: -12.402 tors. eta vs tors. theta energy: 3.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -101.724262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.724262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.724262 (E_RNA) where: Base-Base interactions energy: -31.477 where: short stacking energy: -31.477 Base-Backbone interact. energy: 0.226 local terms energy: -70.473607 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -17.909 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: 3.405 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: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -395.251076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.251076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.251076 (E_RNA) where: Base-Base interactions energy: -260.122 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.028 local terms energy: -135.101501 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -22.519 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: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -384.279258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.279258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.279258 (E_RNA) where: Base-Base interactions energy: -259.732 where: short stacking energy: -116.663 Base-Backbone interact. energy: -0.197 local terms energy: -124.350176 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -386.328132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.328132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.328132 (E_RNA) where: Base-Base interactions energy: -259.024 where: short stacking energy: -109.017 Base-Backbone interact. energy: -0.004 local terms energy: -127.300292 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -15.119 tors. eta vs tors. theta energy: -36.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -357.888788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.888788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.888788 (E_RNA) where: Base-Base interactions energy: -241.493 where: short stacking energy: -108.919 Base-Backbone interact. energy: -0.065 local terms energy: -116.330648 where: bonds (distance) C4'-P energy: -20.812 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -365.923631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.923631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.923631 (E_RNA) where: Base-Base interactions energy: -245.854 where: short stacking energy: -107.874 Base-Backbone interact. energy: -0.056 local terms energy: -120.013632 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -29.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -347.783233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.783233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.783233 (E_RNA) where: Base-Base interactions energy: -238.827 where: short stacking energy: -97.402 Base-Backbone interact. energy: -0.088 local terms energy: -108.867900 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -31.798 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: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -280.695791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.695791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.695791 (E_RNA) where: Base-Base interactions energy: -174.034 where: short stacking energy: -80.720 Base-Backbone interact. energy: -1.288 local terms energy: -105.372953 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -15.700 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -28.065 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: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -121.492934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.492934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.492934 (E_RNA) where: Base-Base interactions energy: -63.723 where: short stacking energy: -31.460 Base-Backbone interact. energy: 0.007 local terms energy: -57.777090 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -11.807 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: 5.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -118.238184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.238184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.238184 (E_RNA) where: Base-Base interactions energy: -52.387 where: short stacking energy: -39.375 Base-Backbone interact. energy: -0.062 local terms energy: -65.788490 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -12.371 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: 3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -106.697700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.697700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.697700 (E_RNA) where: Base-Base interactions energy: -39.509 where: short stacking energy: -34.103 Base-Backbone interact. energy: 0.235 local terms energy: -67.423516 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -6.027 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -395.987331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.987331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.987331 (E_RNA) where: Base-Base interactions energy: -270.538 where: short stacking energy: -122.894 Base-Backbone interact. energy: -0.011 local terms energy: -125.438539 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -37.191 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: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -378.682968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.682968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.682968 (E_RNA) where: Base-Base interactions energy: -261.250 where: short stacking energy: -116.156 Base-Backbone interact. energy: -0.005 local terms energy: -117.428820 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -33.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -370.142992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.142992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.142992 (E_RNA) where: Base-Base interactions energy: -259.093 where: short stacking energy: -117.817 Base-Backbone interact. energy: -0.027 local terms energy: -111.023821 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -17.528 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: 4, replica: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -372.152920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.152920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.152920 (E_RNA) where: Base-Base interactions energy: -255.278 where: short stacking energy: -115.937 Base-Backbone interact. energy: -1.763 local terms energy: -115.111740 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -17.959 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -34.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -366.864089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.864089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.864089 (E_RNA) where: Base-Base interactions energy: -253.182 where: short stacking energy: -108.317 Base-Backbone interact. energy: -0.010 local terms energy: -113.671825 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -13.665 tors. eta vs tors. theta energy: -31.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -349.400434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.400434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.400434 (E_RNA) where: Base-Base interactions energy: -238.176 where: short stacking energy: -107.572 Base-Backbone interact. energy: -0.453 local terms energy: -110.770715 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -12.363 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -29.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -261.256395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.256395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.256395 (E_RNA) where: Base-Base interactions energy: -163.338 where: short stacking energy: -64.039 Base-Backbone interact. energy: -0.617 local terms energy: -97.301126 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -116.522576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.522576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.522576 (E_RNA) where: Base-Base interactions energy: -45.830 where: short stacking energy: -45.830 Base-Backbone interact. energy: -0.549 local terms energy: -70.143562 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -12.718 tors. eta vs tors. theta energy: -8.858 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: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -127.496759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.496759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.496759 (E_RNA) where: Base-Base interactions energy: -48.832 where: short stacking energy: -32.152 Base-Backbone interact. energy: -0.211 local terms energy: -78.453674 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -12.799 tors. eta vs tors. theta energy: -1.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -113.037744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.037744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.037744 (E_RNA) where: Base-Base interactions energy: -40.461 where: short stacking energy: -38.689 Base-Backbone interact. energy: -0.305 local terms energy: -72.272396 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -381.787645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.787645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.787645 (E_RNA) where: Base-Base interactions energy: -262.650 where: short stacking energy: -120.847 Base-Backbone interact. energy: -0.001 local terms energy: -119.136536 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -35.011 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: 3 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -387.543125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.543125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.543125 (E_RNA) where: Base-Base interactions energy: -261.927 where: short stacking energy: -120.799 Base-Backbone interact. energy: -0.729 local terms energy: -124.886735 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -372.449211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.449211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.449211 (E_RNA) where: Base-Base interactions energy: -249.459 where: short stacking energy: -110.618 Base-Backbone interact. energy: -0.003 local terms energy: -122.987457 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -378.886795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.886795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.886795 (E_RNA) where: Base-Base interactions energy: -250.421 where: short stacking energy: -116.160 Base-Backbone interact. energy: -0.730 local terms energy: -127.735291 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -358.667479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.667479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.667479 (E_RNA) where: Base-Base interactions energy: -258.388 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.264 local terms energy: -100.015511 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -16.239 flat angles C4'-P-C4' energy: -16.429 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -33.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -357.611387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.611387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.611387 (E_RNA) where: Base-Base interactions energy: -247.520 where: short stacking energy: -105.823 Base-Backbone interact. energy: -0.224 local terms energy: -109.867652 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -15.163 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: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -263.309244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.309244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.309244 (E_RNA) where: Base-Base interactions energy: -157.240 where: short stacking energy: -77.084 Base-Backbone interact. energy: -0.822 local terms energy: -105.247769 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -19.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -122.798564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.798564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.798564 (E_RNA) where: Base-Base interactions energy: -56.280 where: short stacking energy: -51.384 Base-Backbone interact. energy: -0.400 local terms energy: -66.118640 where: bonds (distance) C4'-P energy: -5.923 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -17.249 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -11.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -112.097421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.097421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.097421 (E_RNA) where: Base-Base interactions energy: -57.371 where: short stacking energy: -39.105 Base-Backbone interact. energy: -0.173 local terms energy: -54.552801 where: bonds (distance) C4'-P energy: -9.440 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -12.153 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -113.944331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.944331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.944331 (E_RNA) where: Base-Base interactions energy: -39.774 where: short stacking energy: -38.534 Base-Backbone interact. energy: -0.116 local terms energy: -74.054695 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -4.069 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: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -393.955081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.955081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.955081 (E_RNA) where: Base-Base interactions energy: -267.200 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.244 local terms energy: -126.510751 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -380.182483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.182483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.182483 (E_RNA) where: Base-Base interactions energy: -264.928 where: short stacking energy: -118.113 Base-Backbone interact. energy: 1.947 local terms energy: -117.201856 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -377.376373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.376373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.376373 (E_RNA) where: Base-Base interactions energy: -252.180 where: short stacking energy: -110.768 Base-Backbone interact. energy: -0.024 local terms energy: -125.172717 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -35.106 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: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -368.503168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.503168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.503168 (E_RNA) where: Base-Base interactions energy: -258.057 where: short stacking energy: -112.802 Base-Backbone interact. energy: -0.047 local terms energy: -110.398853 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -17.134 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -364.019605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.019605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.019605 (E_RNA) where: Base-Base interactions energy: -246.068 where: short stacking energy: -112.834 Base-Backbone interact. energy: -0.000 local terms energy: -117.951132 where: bonds (distance) C4'-P energy: -18.885 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -15.725 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -341.054578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.054578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.054578 (E_RNA) where: Base-Base interactions energy: -227.008 where: short stacking energy: -98.495 Base-Backbone interact. energy: -0.038 local terms energy: -114.008169 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -30.276 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: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -256.974866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.974866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.974866 (E_RNA) where: Base-Base interactions energy: -163.129 where: short stacking energy: -76.023 Base-Backbone interact. energy: -1.079 local terms energy: -92.766435 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -13.064 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: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -133.253644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.253644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.253644 (E_RNA) where: Base-Base interactions energy: -53.148 where: short stacking energy: -38.937 Base-Backbone interact. energy: 0.077 local terms energy: -80.182662 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -10.200 tors. eta vs tors. theta energy: 0.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -116.979896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.979896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.979896 (E_RNA) where: Base-Base interactions energy: -37.607 where: short stacking energy: -37.111 Base-Backbone interact. energy: -0.212 local terms energy: -79.160895 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -7.981 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: 10, replica: 6 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -108.909853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.909853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.909853 (E_RNA) where: Base-Base interactions energy: -30.972 where: short stacking energy: -33.543 Base-Backbone interact. energy: -0.338 local terms energy: -77.599087 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -3.990 tors. eta vs tors. theta energy: -11.246 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: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -394.671603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.671603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.671603 (E_RNA) where: Base-Base interactions energy: -267.781 where: short stacking energy: -120.502 Base-Backbone interact. energy: -2.537 local terms energy: -124.352957 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -39.010 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: 10 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -396.943789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.943789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.943789 (E_RNA) where: Base-Base interactions energy: -269.353 where: short stacking energy: -125.396 Base-Backbone interact. energy: -0.738 local terms energy: -126.852849 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -38.465 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: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -380.048596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.048596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.048596 (E_RNA) where: Base-Base interactions energy: -265.241 where: short stacking energy: -119.228 Base-Backbone interact. energy: -0.002 local terms energy: -114.805335 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -367.967958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.967958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.967958 (E_RNA) where: Base-Base interactions energy: -254.768 where: short stacking energy: -116.120 Base-Backbone interact. energy: -0.604 local terms energy: -112.595295 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -35.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -354.492440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.492440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.492440 (E_RNA) where: Base-Base interactions energy: -234.129 where: short stacking energy: -94.759 Base-Backbone interact. energy: -0.209 local terms energy: -120.155206 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -33.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -270.293645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.293645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.293645 (E_RNA) where: Base-Base interactions energy: -176.972 where: short stacking energy: -78.726 Base-Backbone interact. energy: -1.105 local terms energy: -92.216974 where: bonds (distance) C4'-P energy: -15.806 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -20.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -313.253579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.253579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.253579 (E_RNA) where: Base-Base interactions energy: -215.434 where: short stacking energy: -90.844 Base-Backbone interact. energy: -0.124 local terms energy: -97.695506 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -13.349 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -27.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -118.232251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.232251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.232251 (E_RNA) where: Base-Base interactions energy: -37.870 where: short stacking energy: -37.870 Base-Backbone interact. energy: 0.227 local terms energy: -80.589173 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -18.867 flat angles P-C4'-P energy: -9.463 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: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -192.348322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.348322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.348322 (E_RNA) where: Base-Base interactions energy: -114.940 where: short stacking energy: -56.403 Base-Backbone interact. energy: -0.267 local terms energy: -77.141658 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -18.308 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -9.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -106.066985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.066985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.066985 (E_RNA) where: Base-Base interactions energy: -36.711 where: short stacking energy: -36.348 Base-Backbone interact. energy: -1.008 local terms energy: -68.348087 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -13.228 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -9.524 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: 354 Temperature: 0.900000 Total energy: -391.432186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.432186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.432186 (E_RNA) where: Base-Base interactions energy: -264.673 where: short stacking energy: -124.354 Base-Backbone interact. energy: -0.506 local terms energy: -126.253247 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -36.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -376.859356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.859356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.859356 (E_RNA) where: Base-Base interactions energy: -253.165 where: short stacking energy: -122.068 Base-Backbone interact. energy: -1.040 local terms energy: -122.654193 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -18.528 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -386.169950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.169950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.169950 (E_RNA) where: Base-Base interactions energy: -261.034 where: short stacking energy: -120.936 Base-Backbone interact. energy: -0.747 local terms energy: -124.389666 where: bonds (distance) C4'-P energy: -18.280 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.789 tors. eta vs tors. theta energy: -36.627 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: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -367.438827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.438827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.438827 (E_RNA) where: Base-Base interactions energy: -258.196 where: short stacking energy: -112.079 Base-Backbone interact. energy: -0.282 local terms energy: -108.961463 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -33.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -365.036608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.036608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.036608 (E_RNA) where: Base-Base interactions energy: -250.789 where: short stacking energy: -116.862 Base-Backbone interact. energy: -0.170 local terms energy: -114.077623 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -29.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -257.082681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.082681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.082681 (E_RNA) where: Base-Base interactions energy: -160.376 where: short stacking energy: -69.772 Base-Backbone interact. energy: -0.671 local terms energy: -96.034981 where: bonds (distance) C4'-P energy: -22.276 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -17.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -336.420168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.420168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.420168 (E_RNA) where: Base-Base interactions energy: -232.869 where: short stacking energy: -101.049 Base-Backbone interact. energy: -0.017 local terms energy: -103.534077 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -29.306 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: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -122.218940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.218940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.218940 (E_RNA) where: Base-Base interactions energy: -47.892 where: short stacking energy: -32.325 Base-Backbone interact. energy: -0.792 local terms energy: -73.535440 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -15.308 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -204.131957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.131957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.131957 (E_RNA) where: Base-Base interactions energy: -114.870 where: short stacking energy: -55.108 Base-Backbone interact. energy: 0.340 local terms energy: -89.602379 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -7.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -135.438114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.438114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.438114 (E_RNA) where: Base-Base interactions energy: -54.545 where: short stacking energy: -26.816 Base-Backbone interact. energy: -0.218 local terms energy: -80.674321 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -11.352 tors. eta vs tors. theta energy: -2.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -383.459344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.459344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.459344 (E_RNA) where: Base-Base interactions energy: -258.108 where: short stacking energy: -116.318 Base-Backbone interact. energy: -0.136 local terms energy: -125.215120 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -17.751 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: 2, replica: 2 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -390.673378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.673378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.673378 (E_RNA) where: Base-Base interactions energy: -257.761 where: short stacking energy: -112.307 Base-Backbone interact. energy: -0.039 local terms energy: -132.873077 where: bonds (distance) C4'-P energy: -25.493 bonds (distance) P-C4' energy: -22.720 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -381.269484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.269484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.269484 (E_RNA) where: Base-Base interactions energy: -255.387 where: short stacking energy: -117.317 Base-Backbone interact. energy: -0.152 local terms energy: -125.730138 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -38.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -375.874737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.874737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.874737 (E_RNA) where: Base-Base interactions energy: -262.733 where: short stacking energy: -120.054 Base-Backbone interact. energy: -0.260 local terms energy: -112.881089 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -353.594116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.594116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.594116 (E_RNA) where: Base-Base interactions energy: -243.959 where: short stacking energy: -109.599 Base-Backbone interact. energy: -0.008 local terms energy: -109.626724 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -29.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -355.198232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.198232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.198232 (E_RNA) where: Base-Base interactions energy: -237.453 where: short stacking energy: -113.983 Base-Backbone interact. energy: -0.316 local terms energy: -117.428802 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -17.015 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -273.336211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.336211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.336211 (E_RNA) where: Base-Base interactions energy: -183.171 where: short stacking energy: -78.457 Base-Backbone interact. energy: -0.502 local terms energy: -89.662463 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -16.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -216.290748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.290748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.290748 (E_RNA) where: Base-Base interactions energy: -148.815 where: short stacking energy: -57.985 Base-Backbone interact. energy: -0.954 local terms energy: -66.521399 where: bonds (distance) C4'-P energy: -15.188 bonds (distance) P-C4' energy: -13.976 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -9.804 tors. eta vs tors. theta energy: -6.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -110.493736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.493736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.493736 (E_RNA) where: Base-Base interactions energy: -35.566 where: short stacking energy: -32.407 Base-Backbone interact. energy: -0.146 local terms energy: -74.781888 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -0.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -151.350629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.350629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.350629 (E_RNA) where: Base-Base interactions energy: -81.195 where: short stacking energy: -41.425 Base-Backbone interact. energy: 2.520 local terms energy: -72.675681 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -1.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -399.334446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.334446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.334446 (E_RNA) where: Base-Base interactions energy: -266.684 where: short stacking energy: -124.904 Base-Backbone interact. energy: -0.308 local terms energy: -132.341850 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -19.525 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: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -389.216751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.216751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.216751 (E_RNA) where: Base-Base interactions energy: -266.969 where: short stacking energy: -127.482 Base-Backbone interact. energy: -0.024 local terms energy: -122.224162 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -17.211 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -37.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -374.037897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.037897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.037897 (E_RNA) where: Base-Base interactions energy: -256.289 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.166 local terms energy: -117.583218 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -31.614 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -375.583428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.583428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.583428 (E_RNA) where: Base-Base interactions energy: -254.064 where: short stacking energy: -110.408 Base-Backbone interact. energy: -0.008 local terms energy: -121.510716 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -35.993 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: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -370.784742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.784742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.784742 (E_RNA) where: Base-Base interactions energy: -244.288 where: short stacking energy: -105.080 Base-Backbone interact. energy: -0.626 local terms energy: -125.870451 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -22.189 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -334.730517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.730517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.730517 (E_RNA) where: Base-Base interactions energy: -223.732 where: short stacking energy: -104.585 Base-Backbone interact. energy: -0.003 local terms energy: -110.995252 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -30.859 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -273.766222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.766222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.766222 (E_RNA) where: Base-Base interactions energy: -188.613 where: short stacking energy: -65.842 Base-Backbone interact. energy: -0.228 local terms energy: -84.925375 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -14.700 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -14.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -242.449877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.449877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.449877 (E_RNA) where: Base-Base interactions energy: -150.767 where: short stacking energy: -72.961 Base-Backbone interact. energy: -0.212 local terms energy: -91.470126 where: bonds (distance) C4'-P energy: -24.702 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -10.022 tors. eta vs tors. theta energy: -14.731 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: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -122.391383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.391383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.391383 (E_RNA) where: Base-Base interactions energy: -47.913 where: short stacking energy: -34.700 Base-Backbone interact. energy: -0.497 local terms energy: -73.981124 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -16.291 flat angles P-C4'-P energy: -6.683 tors. eta vs tors. theta energy: -8.869 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: 356 Temperature: 1.350000 Total energy: -115.640367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.640367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.640367 (E_RNA) where: Base-Base interactions energy: -46.418 where: short stacking energy: -36.755 Base-Backbone interact. energy: 0.781 local terms energy: -70.003064 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -3.288 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: 357 Temperature: 0.900000 Total energy: -390.174393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.174393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.174393 (E_RNA) where: Base-Base interactions energy: -268.613 where: short stacking energy: -117.831 Base-Backbone interact. energy: -0.002 local terms energy: -121.560300 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -389.501098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.501098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.501098 (E_RNA) where: Base-Base interactions energy: -267.165 where: short stacking energy: -126.347 Base-Backbone interact. energy: -1.290 local terms energy: -121.046215 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -18.236 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -18.715 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: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -386.270133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.270133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.270133 (E_RNA) where: Base-Base interactions energy: -254.711 where: short stacking energy: -117.869 Base-Backbone interact. energy: -0.511 local terms energy: -131.048186 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -37.043 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: 4, replica: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -367.565951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.565951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.565951 (E_RNA) where: Base-Base interactions energy: -248.621 where: short stacking energy: -115.129 Base-Backbone interact. energy: -0.186 local terms energy: -118.759829 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -26.335 flat angles P-C4'-P energy: -13.842 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: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -368.800185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.800185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.800185 (E_RNA) where: Base-Base interactions energy: -256.173 where: short stacking energy: -112.305 Base-Backbone interact. energy: -0.060 local terms energy: -112.567151 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -15.213 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: 6, replica: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -314.883609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.883609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.883609 (E_RNA) where: Base-Base interactions energy: -213.853 where: short stacking energy: -87.422 Base-Backbone interact. energy: -0.529 local terms energy: -100.501642 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -20.510 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -27.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -275.768863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.768863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.768863 (E_RNA) where: Base-Base interactions energy: -184.643 where: short stacking energy: -72.325 Base-Backbone interact. energy: -1.143 local terms energy: -89.982841 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -10.861 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: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -205.691514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.691514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.691514 (E_RNA) where: Base-Base interactions energy: -129.323 where: short stacking energy: -50.391 Base-Backbone interact. energy: -1.211 local terms energy: -75.157831 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -5.491 tors. eta vs tors. theta energy: -6.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -117.080517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.080517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.080517 (E_RNA) where: Base-Base interactions energy: -45.081 where: short stacking energy: -45.081 Base-Backbone interact. energy: 0.617 local terms energy: -72.616480 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -100.732393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.732393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.732393 (E_RNA) where: Base-Base interactions energy: -31.783 where: short stacking energy: -31.247 Base-Backbone interact. energy: 0.867 local terms energy: -69.816233 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -11.503 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -396.391538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.391538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.391538 (E_RNA) where: Base-Base interactions energy: -272.166 where: short stacking energy: -123.326 Base-Backbone interact. energy: -0.723 local terms energy: -123.501820 where: bonds (distance) C4'-P energy: -12.340 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -38.064 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: 358 Temperature: 0.950000 Total energy: -374.248302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.248302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.248302 (E_RNA) where: Base-Base interactions energy: -262.383 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.002 local terms energy: -111.863498 where: bonds (distance) C4'-P energy: -16.147 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -32.998 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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -379.796782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.796782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.796782 (E_RNA) where: Base-Base interactions energy: -256.775 where: short stacking energy: -119.209 Base-Backbone interact. energy: 0.562 local terms energy: -123.583600 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -361.579635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.579635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.579635 (E_RNA) where: Base-Base interactions energy: -243.809 where: short stacking energy: -107.286 Base-Backbone interact. energy: -0.820 local terms energy: -116.951200 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -33.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -366.561703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.561703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.561703 (E_RNA) where: Base-Base interactions energy: -251.732 where: short stacking energy: -114.297 Base-Backbone interact. energy: -0.160 local terms energy: -114.670133 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -33.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -309.452770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.452770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.452770 (E_RNA) where: Base-Base interactions energy: -204.237 where: short stacking energy: -88.953 Base-Backbone interact. energy: -0.591 local terms energy: -104.624032 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -18.955 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -27.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -294.734751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.734751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.734751 (E_RNA) where: Base-Base interactions energy: -192.730 where: short stacking energy: -75.657 Base-Backbone interact. energy: -0.225 local terms energy: -101.779806 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -17.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -221.504213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.504213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.504213 (E_RNA) where: Base-Base interactions energy: -139.938 where: short stacking energy: -60.392 Base-Backbone interact. energy: 0.148 local terms energy: -81.714670 where: bonds (distance) C4'-P energy: -17.235 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -17.359 flat angles P-C4'-P energy: -11.104 tors. eta vs tors. theta energy: -12.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -131.992195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.992195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.992195 (E_RNA) where: Base-Base interactions energy: -58.724 where: short stacking energy: -48.655 Base-Backbone interact. energy: 0.352 local terms energy: -73.619825 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -5.892 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: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -121.435725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.435725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.435725 (E_RNA) where: Base-Base interactions energy: -45.827 where: short stacking energy: -45.404 Base-Backbone interact. energy: -0.321 local terms energy: -75.287799 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -5.271 tors. eta vs tors. theta energy: -8.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -389.204148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.204148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.204148 (E_RNA) where: Base-Base interactions energy: -261.584 where: short stacking energy: -121.278 Base-Backbone interact. energy: -0.600 local terms energy: -127.019914 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -379.287447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.287447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.287447 (E_RNA) where: Base-Base interactions energy: -262.646 where: short stacking energy: -117.145 Base-Backbone interact. energy: -2.463 local terms energy: -114.178583 where: bonds (distance) C4'-P energy: -19.474 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -37.101 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: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -367.562331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.562331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.562331 (E_RNA) where: Base-Base interactions energy: -251.513 where: short stacking energy: -113.781 Base-Backbone interact. energy: -0.045 local terms energy: -116.003728 where: bonds (distance) C4'-P energy: -16.997 bonds (distance) P-C4' energy: -27.577 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -31.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -374.827522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.827522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.827522 (E_RNA) where: Base-Base interactions energy: -256.811 where: short stacking energy: -108.096 Base-Backbone interact. energy: -0.171 local terms energy: -117.845239 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -31.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -368.708874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.708874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.708874 (E_RNA) where: Base-Base interactions energy: -257.561 where: short stacking energy: -113.919 Base-Backbone interact. energy: 0.277 local terms energy: -111.423995 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -29.925 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: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -314.190116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.190116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.190116 (E_RNA) where: Base-Base interactions energy: -204.464 where: short stacking energy: -94.804 Base-Backbone interact. energy: 0.890 local terms energy: -110.616936 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -20.630 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -27.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -227.736436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.736436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.736436 (E_RNA) where: Base-Base interactions energy: -135.641 where: short stacking energy: -61.667 Base-Backbone interact. energy: 0.973 local terms energy: -93.068392 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -21.403 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -11.358 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: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -241.175263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.175263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.175263 (E_RNA) where: Base-Base interactions energy: -150.576 where: short stacking energy: -66.681 Base-Backbone interact. energy: -0.202 local terms energy: -90.397509 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -13.528 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: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -126.290093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.290093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.290093 (E_RNA) where: Base-Base interactions energy: -48.297 where: short stacking energy: -39.889 Base-Backbone interact. energy: -0.272 local terms energy: -77.721012 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -17.627 flat angles P-C4'-P energy: -5.230 tors. eta vs tors. theta energy: -13.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -100.173595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.173595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.173595 (E_RNA) where: Base-Base interactions energy: -26.153 where: short stacking energy: -22.674 Base-Backbone interact. energy: -0.512 local terms energy: -73.508398 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: 0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -393.627956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.627956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.627956 (E_RNA) where: Base-Base interactions energy: -266.861 where: short stacking energy: -120.858 Base-Backbone interact. energy: -0.001 local terms energy: -126.765883 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -390.071711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.071711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.071711 (E_RNA) where: Base-Base interactions energy: -267.941 where: short stacking energy: -115.655 Base-Backbone interact. energy: -0.573 local terms energy: -121.557836 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -36.456 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: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -383.780435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.780435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.780435 (E_RNA) where: Base-Base interactions energy: -263.136 where: short stacking energy: -117.871 Base-Backbone interact. energy: -2.375 local terms energy: -118.269204 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -38.621 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: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -358.412820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.412820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.412820 (E_RNA) where: Base-Base interactions energy: -238.635 where: short stacking energy: -109.537 Base-Backbone interact. energy: -0.012 local terms energy: -119.765181 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -20.524 flat angles P-C4'-P energy: -21.235 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: 5, replica: 3 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -346.287205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.287205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.287205 (E_RNA) where: Base-Base interactions energy: -240.498 where: short stacking energy: -115.313 Base-Backbone interact. energy: -0.071 local terms energy: -105.718901 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -13.790 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -329.081329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.081329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.081329 (E_RNA) where: Base-Base interactions energy: -233.440 where: short stacking energy: -100.641 Base-Backbone interact. energy: 0.732 local terms energy: -96.373723 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -15.896 flat angles C4'-P-C4' energy: -21.431 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -27.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -271.951519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.951519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.951519 (E_RNA) where: Base-Base interactions energy: -178.543 where: short stacking energy: -77.452 Base-Backbone interact. energy: -0.636 local terms energy: -92.771894 where: bonds (distance) C4'-P energy: -13.330 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -13.203 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: 8, replica: 5 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -222.176318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.176318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.176318 (E_RNA) where: Base-Base interactions energy: -137.103 where: short stacking energy: -70.849 Base-Backbone interact. energy: -0.471 local terms energy: -84.602873 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -17.711 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -11.909 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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -121.436350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.436350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.436350 (E_RNA) where: Base-Base interactions energy: -60.580 where: short stacking energy: -53.762 Base-Backbone interact. energy: 0.767 local terms energy: -61.623424 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -15.591 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -6.909 tors. eta vs tors. theta energy: 0.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -111.383063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.383063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.383063 (E_RNA) where: Base-Base interactions energy: -41.435 where: short stacking energy: -41.116 Base-Backbone interact. energy: -0.293 local terms energy: -69.655584 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -10.940 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: 1, replica: 10 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -400.375376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.375376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.375376 (E_RNA) where: Base-Base interactions energy: -268.478 where: short stacking energy: -122.208 Base-Backbone interact. energy: -0.577 local terms energy: -131.319662 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.181 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: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -388.379397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.379397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.379397 (E_RNA) where: Base-Base interactions energy: -271.483 where: short stacking energy: -122.615 Base-Backbone interact. energy: -0.002 local terms energy: -116.894895 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -34.637 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: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -372.623780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.623780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.623780 (E_RNA) where: Base-Base interactions energy: -253.678 where: short stacking energy: -110.938 Base-Backbone interact. energy: -0.173 local terms energy: -118.772945 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -22.655 flat angles P-C4'-P energy: -17.476 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: 4, replica: 3 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -366.371721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.371721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.371721 (E_RNA) where: Base-Base interactions energy: -256.809 where: short stacking energy: -116.345 Base-Backbone interact. energy: -0.824 local terms energy: -108.738692 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -17.245 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -354.512004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.512004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.512004 (E_RNA) where: Base-Base interactions energy: -240.171 where: short stacking energy: -94.682 Base-Backbone interact. energy: -0.302 local terms energy: -114.038846 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -14.904 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: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -328.508436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.508436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.508436 (E_RNA) where: Base-Base interactions energy: -235.935 where: short stacking energy: -98.252 Base-Backbone interact. energy: 0.335 local terms energy: -92.907590 where: bonds (distance) C4'-P energy: -8.618 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -278.628998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.628998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.628998 (E_RNA) where: Base-Base interactions energy: -183.737 where: short stacking energy: -70.217 Base-Backbone interact. energy: -0.111 local terms energy: -94.780507 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -13.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -145.893668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.893668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.893668 (E_RNA) where: Base-Base interactions energy: -55.600 where: short stacking energy: -46.746 Base-Backbone interact. energy: -0.685 local terms energy: -89.608583 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -15.440 tors. eta vs tors. theta energy: -7.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -222.181179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.181179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.181179 (E_RNA) where: Base-Base interactions energy: -145.123 where: short stacking energy: -70.388 Base-Backbone interact. energy: -0.072 local terms energy: -76.985865 where: bonds (distance) C4'-P energy: -14.310 bonds (distance) P-C4' energy: -13.270 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -12.732 tors. eta vs tors. theta energy: -16.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -100.476354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.476354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.476354 (E_RNA) where: Base-Base interactions energy: -30.832 where: short stacking energy: -30.828 Base-Backbone interact. energy: -0.202 local terms energy: -69.441912 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -16.552 flat angles P-C4'-P energy: -9.737 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: 1, replica: 10 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -397.751520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.751520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.751520 (E_RNA) where: Base-Base interactions energy: -267.186 where: short stacking energy: -121.567 Base-Backbone interact. energy: -1.747 local terms energy: -128.818323 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -38.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -385.587863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.587863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.587863 (E_RNA) where: Base-Base interactions energy: -263.459 where: short stacking energy: -121.188 Base-Backbone interact. energy: 1.113 local terms energy: -123.241787 where: bonds (distance) C4'-P energy: -19.806 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -19.273 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -379.829677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.829677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.829677 (E_RNA) where: Base-Base interactions energy: -263.738 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.282 local terms energy: -115.809360 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -15.766 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -367.988049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.988049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.988049 (E_RNA) where: Base-Base interactions energy: -257.637 where: short stacking energy: -112.321 Base-Backbone interact. energy: -0.119 local terms energy: -110.232067 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -14.651 tors. eta vs tors. theta energy: -35.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -333.125850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.125850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.125850 (E_RNA) where: Base-Base interactions energy: -218.230 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.141 local terms energy: -114.755500 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -18.264 tors. eta vs tors. theta energy: -27.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -352.385513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.385513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.385513 (E_RNA) where: Base-Base interactions energy: -246.793 where: short stacking energy: -104.467 Base-Backbone interact. energy: -0.105 local terms energy: -105.487642 where: bonds (distance) C4'-P energy: -14.734 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -29.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -255.376634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.376634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.376634 (E_RNA) where: Base-Base interactions energy: -170.882 where: short stacking energy: -69.152 Base-Backbone interact. energy: -0.624 local terms energy: -83.870582 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -11.905 tors. eta vs tors. theta energy: -13.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -118.959426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.959426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.959426 (E_RNA) where: Base-Base interactions energy: -45.523 where: short stacking energy: -35.370 Base-Backbone interact. energy: 2.989 local terms energy: -76.425350 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -214.133506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.133506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.133506 (E_RNA) where: Base-Base interactions energy: -133.274 where: short stacking energy: -55.753 Base-Backbone interact. energy: -0.592 local terms energy: -80.267092 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -15.329 flat angles C4'-P-C4' energy: -17.778 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -12.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -115.759018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.759018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.759018 (E_RNA) where: Base-Base interactions energy: -48.864 where: short stacking energy: -39.827 Base-Backbone interact. energy: -0.026 local terms energy: -66.869291 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -4.647 tors. eta vs tors. theta energy: -5.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -392.107133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.107133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.107133 (E_RNA) where: Base-Base interactions energy: -261.837 where: short stacking energy: -117.650 Base-Backbone interact. energy: -0.002 local terms energy: -130.267811 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -19.082 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: 2, replica: 7 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -394.728226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.728226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.728226 (E_RNA) where: Base-Base interactions energy: -270.145 where: short stacking energy: -126.373 Base-Backbone interact. energy: -0.010 local terms energy: -124.573303 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -19.882 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: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -370.107693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.107693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.107693 (E_RNA) where: Base-Base interactions energy: -258.312 where: short stacking energy: -114.652 Base-Backbone interact. energy: -1.111 local terms energy: -110.685150 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -14.353 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -376.632558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.632558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.632558 (E_RNA) where: Base-Base interactions energy: -249.265 where: short stacking energy: -117.600 Base-Backbone interact. energy: -0.027 local terms energy: -127.340825 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -33.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -338.819475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.819475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.819475 (E_RNA) where: Base-Base interactions energy: -225.400 where: short stacking energy: -94.260 Base-Backbone interact. energy: 0.433 local terms energy: -113.853012 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -17.661 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -30.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -349.114953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.114953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.114953 (E_RNA) where: Base-Base interactions energy: -234.593 where: short stacking energy: -101.962 Base-Backbone interact. energy: -0.019 local terms energy: -114.503321 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -266.990386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.990386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.990386 (E_RNA) where: Base-Base interactions energy: -162.898 where: short stacking energy: -75.321 Base-Backbone interact. energy: -0.131 local terms energy: -103.961383 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -211.808413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.808413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.808413 (E_RNA) where: Base-Base interactions energy: -127.874 where: short stacking energy: -54.318 Base-Backbone interact. energy: -0.476 local terms energy: -83.458300 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -16.825 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -8.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -118.686565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.686565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.686565 (E_RNA) where: Base-Base interactions energy: -56.432 where: short stacking energy: -46.862 Base-Backbone interact. energy: -0.436 local terms energy: -61.818768 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -13.021 flat angles P-C4'-P energy: -9.222 tors. eta vs tors. theta energy: 0.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -107.709167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.709167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.709167 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -44.856 Base-Backbone interact. energy: 0.458 local terms energy: -62.833245 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -17.121 flat angles C4'-P-C4' energy: -13.551 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -0.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -394.808260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.808260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.808260 (E_RNA) where: Base-Base interactions energy: -268.002 where: short stacking energy: -115.805 Base-Backbone interact. energy: -0.009 local terms energy: -126.796894 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -397.244039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.244039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.244039 (E_RNA) where: Base-Base interactions energy: -269.074 where: short stacking energy: -119.202 Base-Backbone interact. energy: -0.003 local terms energy: -128.167302 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -35.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -380.445510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.445510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.445510 (E_RNA) where: Base-Base interactions energy: -252.871 where: short stacking energy: -116.144 Base-Backbone interact. energy: -0.000 local terms energy: -127.573929 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -371.190206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.190206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.190206 (E_RNA) where: Base-Base interactions energy: -254.591 where: short stacking energy: -110.107 Base-Backbone interact. energy: -0.786 local terms energy: -115.813804 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -23.498 flat angles P-C4'-P energy: -17.256 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: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -360.432500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.432500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.432500 (E_RNA) where: Base-Base interactions energy: -245.862 where: short stacking energy: -109.176 Base-Backbone interact. energy: 0.396 local terms energy: -114.966659 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -17.108 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: 6, replica: 9 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -329.966451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.966451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.966451 (E_RNA) where: Base-Base interactions energy: -218.079 where: short stacking energy: -102.677 Base-Backbone interact. energy: -1.265 local terms energy: -110.623372 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -12.045 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: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -264.319530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.319530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.319530 (E_RNA) where: Base-Base interactions energy: -183.301 where: short stacking energy: -73.323 Base-Backbone interact. energy: -0.432 local terms energy: -80.585906 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -14.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -227.116037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.116037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.116037 (E_RNA) where: Base-Base interactions energy: -135.865 where: short stacking energy: -59.330 Base-Backbone interact. energy: -0.440 local terms energy: -90.810489 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -13.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -126.742675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.742675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.742675 (E_RNA) where: Base-Base interactions energy: -38.325 where: short stacking energy: -36.349 Base-Backbone interact. energy: -0.348 local terms energy: -88.069270 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -4.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -104.469903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.469903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.469903 (E_RNA) where: Base-Base interactions energy: -41.470 where: short stacking energy: -38.821 Base-Backbone interact. energy: -0.813 local terms energy: -62.187646 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -8.775 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: 0.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -395.603998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.603998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.603998 (E_RNA) where: Base-Base interactions energy: -264.930 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.006 local terms energy: -130.667925 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -35.406 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: 2, replica: 10 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -378.388124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.388124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.388124 (E_RNA) where: Base-Base interactions energy: -263.482 where: short stacking energy: -116.095 Base-Backbone interact. energy: -0.001 local terms energy: -114.905376 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -16.479 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -17.526 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: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -380.922437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.922437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.922437 (E_RNA) where: Base-Base interactions energy: -256.635 where: short stacking energy: -120.456 Base-Backbone interact. energy: -0.303 local terms energy: -123.984391 where: bonds (distance) C4'-P energy: -21.509 bonds (distance) P-C4' energy: -19.729 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -18.403 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: 3 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -374.180065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.180065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.180065 (E_RNA) where: Base-Base interactions energy: -251.540 where: short stacking energy: -113.509 Base-Backbone interact. energy: -0.436 local terms energy: -122.204016 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -19.242 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -38.465 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: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -364.724053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.724053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.724053 (E_RNA) where: Base-Base interactions energy: -250.554 where: short stacking energy: -109.884 Base-Backbone interact. energy: 0.619 local terms energy: -114.789843 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -34.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -327.041612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.041612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.041612 (E_RNA) where: Base-Base interactions energy: -213.636 where: short stacking energy: -109.754 Base-Backbone interact. energy: -0.003 local terms energy: -113.402269 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -21.068 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: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -272.349337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.349337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.349337 (E_RNA) where: Base-Base interactions energy: -168.478 where: short stacking energy: -75.826 Base-Backbone interact. energy: -0.150 local terms energy: -103.721010 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -23.011 flat angles P-C4'-P energy: -18.405 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: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -226.819791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.819791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.819791 (E_RNA) where: Base-Base interactions energy: -130.834 where: short stacking energy: -58.846 Base-Backbone interact. energy: -0.106 local terms energy: -95.880061 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -16.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -106.470767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.470767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.470767 (E_RNA) where: Base-Base interactions energy: -39.789 where: short stacking energy: -34.221 Base-Backbone interact. energy: 0.970 local terms energy: -67.651138 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -14.741 flat angles P-C4'-P energy: -11.723 tors. eta vs tors. theta energy: -2.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -103.781302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.781302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.781302 (E_RNA) where: Base-Base interactions energy: -35.170 where: short stacking energy: -32.053 Base-Backbone interact. energy: 3.231 local terms energy: -71.842853 where: bonds (distance) C4'-P energy: -13.909 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -15.118 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -4.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -397.821525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.821525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.821525 (E_RNA) where: Base-Base interactions energy: -262.888 where: short stacking energy: -119.187 Base-Backbone interact. energy: -0.050 local terms energy: -134.884160 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -39.005 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: 10 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -386.205183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.205183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.205183 (E_RNA) where: Base-Base interactions energy: -267.830 where: short stacking energy: -113.320 Base-Backbone interact. energy: -0.678 local terms energy: -117.697665 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -18.848 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: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -373.395514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.395514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.395514 (E_RNA) where: Base-Base interactions energy: -261.357 where: short stacking energy: -112.327 Base-Backbone interact. energy: -0.006 local terms energy: -112.032332 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -13.785 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: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -365.172463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.172463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.172463 (E_RNA) where: Base-Base interactions energy: -248.525 where: short stacking energy: -112.604 Base-Backbone interact. energy: -0.003 local terms energy: -116.644618 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -31.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -359.494535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.494535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.494535 (E_RNA) where: Base-Base interactions energy: -236.951 where: short stacking energy: -109.605 Base-Backbone interact. energy: 0.583 local terms energy: -123.126354 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -35.140 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: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -302.472302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.472302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.472302 (E_RNA) where: Base-Base interactions energy: -200.975 where: short stacking energy: -94.945 Base-Backbone interact. energy: -0.251 local terms energy: -101.246224 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -23.365 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: 366 Temperature: 1.200000 Total energy: -266.012042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.012042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.012042 (E_RNA) where: Base-Base interactions energy: -169.618 where: short stacking energy: -82.777 Base-Backbone interact. energy: -0.631 local terms energy: -95.762934 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -20.911 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: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -225.134438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.134438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.134438 (E_RNA) where: Base-Base interactions energy: -141.708 where: short stacking energy: -64.624 Base-Backbone interact. energy: -0.980 local terms energy: -82.446785 where: bonds (distance) C4'-P energy: -16.760 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -11.547 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: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -120.632574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.632574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.632574 (E_RNA) where: Base-Base interactions energy: -45.709 where: short stacking energy: -36.848 Base-Backbone interact. energy: 0.005 local terms energy: -74.929079 where: bonds (distance) C4'-P energy: -26.374 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: 0.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -110.683650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.683650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.683650 (E_RNA) where: Base-Base interactions energy: -43.703 where: short stacking energy: -43.648 Base-Backbone interact. energy: 0.247 local terms energy: -67.227690 where: bonds (distance) C4'-P energy: -14.687 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -11.041 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -8.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -391.401135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.401135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.401135 (E_RNA) where: Base-Base interactions energy: -263.054 where: short stacking energy: -121.443 Base-Backbone interact. energy: -1.013 local terms energy: -127.334818 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -39.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -388.007057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.007057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.007057 (E_RNA) where: Base-Base interactions energy: -261.913 where: short stacking energy: -120.126 Base-Backbone interact. energy: -0.578 local terms energy: -125.516737 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -18.738 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: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -375.068015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.068015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.068015 (E_RNA) where: Base-Base interactions energy: -254.008 where: short stacking energy: -106.818 Base-Backbone interact. energy: 0.313 local terms energy: -121.373467 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -36.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -366.997151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.997151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.997151 (E_RNA) where: Base-Base interactions energy: -250.907 where: short stacking energy: -111.828 Base-Backbone interact. energy: -0.507 local terms energy: -115.583143 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -11.426 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: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -347.163789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.163789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.163789 (E_RNA) where: Base-Base interactions energy: -235.140 where: short stacking energy: -106.342 Base-Backbone interact. energy: -0.290 local terms energy: -111.733979 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -30.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -288.421528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.421528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.421528 (E_RNA) where: Base-Base interactions energy: -190.660 where: short stacking energy: -83.030 Base-Backbone interact. energy: 0.987 local terms energy: -98.748637 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -20.591 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -24.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -319.779501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.779501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.779501 (E_RNA) where: Base-Base interactions energy: -217.552 where: short stacking energy: -90.239 Base-Backbone interact. energy: -0.682 local terms energy: -101.544642 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -240.346697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.346697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.346697 (E_RNA) where: Base-Base interactions energy: -157.766 where: short stacking energy: -69.127 Base-Backbone interact. energy: -0.253 local terms energy: -82.328539 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -12.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -116.384722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.384722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.384722 (E_RNA) where: Base-Base interactions energy: -40.435 where: short stacking energy: -32.864 Base-Backbone interact. energy: -3.448 local terms energy: -72.501793 where: bonds (distance) C4'-P energy: -14.316 bonds (distance) P-C4' energy: -25.854 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: -2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -108.827633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.827633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.827633 (E_RNA) where: Base-Base interactions energy: -42.164 where: short stacking energy: -37.891 Base-Backbone interact. energy: -0.400 local terms energy: -66.262887 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -14.587 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -393.616424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.616424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.616424 (E_RNA) where: Base-Base interactions energy: -270.639 where: short stacking energy: -124.402 Base-Backbone interact. energy: -0.830 local terms energy: -122.147174 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -37.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -382.543165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.543165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.543165 (E_RNA) where: Base-Base interactions energy: -260.155 where: short stacking energy: -117.813 Base-Backbone interact. energy: -0.570 local terms energy: -121.817752 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -32.149 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: 368 Temperature: 1.000000 Total energy: -372.574642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.574642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.574642 (E_RNA) where: Base-Base interactions energy: -257.573 where: short stacking energy: -115.737 Base-Backbone interact. energy: -1.497 local terms energy: -113.503782 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -14.303 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: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -376.760346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.760346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.760346 (E_RNA) where: Base-Base interactions energy: -254.173 where: short stacking energy: -116.670 Base-Backbone interact. energy: -0.323 local terms energy: -122.264711 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -374.190484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.190484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.190484 (E_RNA) where: Base-Base interactions energy: -256.893 where: short stacking energy: -102.096 Base-Backbone interact. energy: -0.107 local terms energy: -117.190140 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -305.253669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.253669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.253669 (E_RNA) where: Base-Base interactions energy: -213.206 where: short stacking energy: -94.499 Base-Backbone interact. energy: -0.514 local terms energy: -91.533371 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -7.644 tors. eta vs tors. theta energy: -24.685 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: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -310.826762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.826762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.826762 (E_RNA) where: Base-Base interactions energy: -206.248 where: short stacking energy: -93.103 Base-Backbone interact. energy: -0.054 local terms energy: -104.525266 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -28.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -230.558933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.558933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.558933 (E_RNA) where: Base-Base interactions energy: -133.579 where: short stacking energy: -58.809 Base-Backbone interact. energy: 0.271 local terms energy: -97.251272 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -16.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -116.670697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.670697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.670697 (E_RNA) where: Base-Base interactions energy: -39.892 where: short stacking energy: -39.992 Base-Backbone interact. energy: -1.453 local terms energy: -75.325978 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -12.501 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: 10, replica: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -126.799189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.799189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.799189 (E_RNA) where: Base-Base interactions energy: -36.984 where: short stacking energy: -36.245 Base-Backbone interact. energy: -0.203 local terms energy: -89.612270 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -7.295 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: 10 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -393.268969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.268969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.268969 (E_RNA) where: Base-Base interactions energy: -266.218 where: short stacking energy: -116.080 Base-Backbone interact. energy: -0.234 local terms energy: -126.816752 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -37.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -382.441579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.441579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.441579 (E_RNA) where: Base-Base interactions energy: -257.862 where: short stacking energy: -118.367 Base-Backbone interact. energy: -0.842 local terms energy: -123.737981 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -39.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -378.224312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.224312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.224312 (E_RNA) where: Base-Base interactions energy: -259.495 where: short stacking energy: -120.034 Base-Backbone interact. energy: -0.255 local terms energy: -118.474458 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -369.822521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.822521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.822521 (E_RNA) where: Base-Base interactions energy: -243.576 where: short stacking energy: -108.599 Base-Backbone interact. energy: -0.758 local terms energy: -125.487632 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -24.673 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -373.754198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.754198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.754198 (E_RNA) where: Base-Base interactions energy: -255.342 where: short stacking energy: -110.102 Base-Backbone interact. energy: -0.093 local terms energy: -118.319479 where: bonds (distance) C4'-P energy: -13.724 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -312.373468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.373468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.373468 (E_RNA) where: Base-Base interactions energy: -205.602 where: short stacking energy: -94.446 Base-Backbone interact. energy: 0.186 local terms energy: -106.957555 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -23.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -305.209746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.209746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.209746 (E_RNA) where: Base-Base interactions energy: -205.271 where: short stacking energy: -80.025 Base-Backbone interact. energy: -0.738 local terms energy: -99.200710 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -26.778 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: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -216.232588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.232588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.232588 (E_RNA) where: Base-Base interactions energy: -136.664 where: short stacking energy: -73.148 Base-Backbone interact. energy: -3.469 local terms energy: -76.099723 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -20.320 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -6.347 tors. eta vs tors. theta energy: -11.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -120.769143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.769143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.769143 (E_RNA) where: Base-Base interactions energy: -45.699 where: short stacking energy: -35.932 Base-Backbone interact. energy: -0.032 local terms energy: -75.037458 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -5.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -111.141442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.141442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.141442 (E_RNA) where: Base-Base interactions energy: -32.002 where: short stacking energy: -31.642 Base-Backbone interact. energy: -0.062 local terms energy: -79.077603 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -2.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -404.800913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.800913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.800913 (E_RNA) where: Base-Base interactions energy: -277.697 where: short stacking energy: -121.354 Base-Backbone interact. energy: -0.348 local terms energy: -126.755378 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -379.437606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.437606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.437606 (E_RNA) where: Base-Base interactions energy: -255.030 where: short stacking energy: -113.384 Base-Backbone interact. energy: -0.019 local terms energy: -124.389097 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -387.840042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.840042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.840042 (E_RNA) where: Base-Base interactions energy: -267.912 where: short stacking energy: -113.995 Base-Backbone interact. energy: -0.592 local terms energy: -119.335897 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -19.503 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: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -366.239615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.239615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.239615 (E_RNA) where: Base-Base interactions energy: -243.668 where: short stacking energy: -109.237 Base-Backbone interact. energy: -0.385 local terms energy: -122.187054 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -31.922 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: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -361.432117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.432117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.432117 (E_RNA) where: Base-Base interactions energy: -246.502 where: short stacking energy: -114.808 Base-Backbone interact. energy: -0.541 local terms energy: -114.388802 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -33.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -322.317722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.317722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.317722 (E_RNA) where: Base-Base interactions energy: -219.119 where: short stacking energy: -92.425 Base-Backbone interact. energy: -0.585 local terms energy: -102.613369 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -16.310 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -27.628 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: 370 Temperature: 1.200000 Total energy: -301.107077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.107077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.107077 (E_RNA) where: Base-Base interactions energy: -208.338 where: short stacking energy: -81.655 Base-Backbone interact. energy: 0.875 local terms energy: -93.643910 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -20.167 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -228.224663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.224663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.224663 (E_RNA) where: Base-Base interactions energy: -148.910 where: short stacking energy: -77.940 Base-Backbone interact. energy: -0.148 local terms energy: -79.167238 where: bonds (distance) C4'-P energy: -11.366 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -13.803 flat angles P-C4'-P energy: -13.808 tors. eta vs tors. theta energy: -21.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -108.700099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.700099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.700099 (E_RNA) where: Base-Base interactions energy: -42.226 where: short stacking energy: -39.593 Base-Backbone interact. energy: -0.071 local terms energy: -66.403313 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -9.777 flat angles P-C4'-P energy: -11.798 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: 10, replica: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -104.296092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.296092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.296092 (E_RNA) where: Base-Base interactions energy: -47.541 where: short stacking energy: -38.432 Base-Backbone interact. energy: -0.543 local terms energy: -56.212573 where: bonds (distance) C4'-P energy: -13.879 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -12.852 flat angles P-C4'-P energy: -9.616 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -385.626520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.626520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.626520 (E_RNA) where: Base-Base interactions energy: -265.255 where: short stacking energy: -109.330 Base-Backbone interact. energy: -0.002 local terms energy: -120.369089 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -15.848 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: 2, replica: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -382.583743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.583743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.583743 (E_RNA) where: Base-Base interactions energy: -256.731 where: short stacking energy: -116.949 Base-Backbone interact. energy: -0.053 local terms energy: -125.800486 where: bonds (distance) C4'-P energy: -18.922 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -21.000 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: 3, replica: 10 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -377.955316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.955316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.955316 (E_RNA) where: Base-Base interactions energy: -261.475 where: short stacking energy: -112.868 Base-Backbone interact. energy: -0.896 local terms energy: -115.583944 where: bonds (distance) C4'-P energy: -11.879 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -19.009 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: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -383.278542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.278542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.278542 (E_RNA) where: Base-Base interactions energy: -260.558 where: short stacking energy: -117.460 Base-Backbone interact. energy: -0.160 local terms energy: -122.560607 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -352.276916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.276916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.276916 (E_RNA) where: Base-Base interactions energy: -242.415 where: short stacking energy: -103.858 Base-Backbone interact. energy: -0.302 local terms energy: -109.560218 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -31.651 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: 9 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -312.813545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.813545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.813545 (E_RNA) where: Base-Base interactions energy: -209.217 where: short stacking energy: -84.611 Base-Backbone interact. energy: -1.648 local terms energy: -101.948622 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -23.456 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: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -320.440005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.440005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.440005 (E_RNA) where: Base-Base interactions energy: -223.106 where: short stacking energy: -84.386 Base-Backbone interact. energy: -0.060 local terms energy: -97.273975 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -25.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -250.849908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.849908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.849908 (E_RNA) where: Base-Base interactions energy: -158.052 where: short stacking energy: -70.430 Base-Backbone interact. energy: 0.359 local terms energy: -93.157121 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -19.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -116.550916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.550916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.550916 (E_RNA) where: Base-Base interactions energy: -48.594 where: short stacking energy: -26.860 Base-Backbone interact. energy: -0.849 local terms energy: -67.107303 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -10.268 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: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -108.338747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.338747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.338747 (E_RNA) where: Base-Base interactions energy: -38.839 where: short stacking energy: -26.301 Base-Backbone interact. energy: -0.278 local terms energy: -69.222522 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -19.473 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -6.584 tors. eta vs tors. theta energy: 2.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -386.845079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.845079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.845079 (E_RNA) where: Base-Base interactions energy: -264.843 where: short stacking energy: -118.714 Base-Backbone interact. energy: -1.573 local terms energy: -120.429331 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -31.525 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: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -379.690977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.690977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.690977 (E_RNA) where: Base-Base interactions energy: -261.129 where: short stacking energy: -112.659 Base-Backbone interact. energy: -0.065 local terms energy: -118.496791 where: bonds (distance) C4'-P energy: -14.667 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -376.546184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.546184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.546184 (E_RNA) where: Base-Base interactions energy: -256.673 where: short stacking energy: -114.814 Base-Backbone interact. energy: 0.573 local terms energy: -120.446424 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -14.554 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: 10 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -372.290570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.290570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.290570 (E_RNA) where: Base-Base interactions energy: -255.167 where: short stacking energy: -111.654 Base-Backbone interact. energy: -0.027 local terms energy: -117.096411 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -12.485 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -369.529418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.529418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.529418 (E_RNA) where: Base-Base interactions energy: -253.616 where: short stacking energy: -113.355 Base-Backbone interact. energy: -0.074 local terms energy: -115.839612 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -19.342 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: 6, replica: 9 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -303.602324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.602324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.602324 (E_RNA) where: Base-Base interactions energy: -198.760 where: short stacking energy: -87.489 Base-Backbone interact. energy: -0.377 local terms energy: -104.465647 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -22.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -305.812821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.812821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.812821 (E_RNA) where: Base-Base interactions energy: -215.255 where: short stacking energy: -80.538 Base-Backbone interact. energy: 1.178 local terms energy: -91.735967 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -22.542 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -19.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -225.089218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.089218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.089218 (E_RNA) where: Base-Base interactions energy: -146.802 where: short stacking energy: -60.619 Base-Backbone interact. energy: 1.019 local terms energy: -79.306505 where: bonds (distance) C4'-P energy: -15.202 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -7.913 tors. eta vs tors. theta energy: -13.845 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -124.054885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.054885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.054885 (E_RNA) where: Base-Base interactions energy: -41.355 where: short stacking energy: -34.875 Base-Backbone interact. energy: -0.558 local terms energy: -82.141921 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -22.215 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: -6.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -114.975190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.975190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.975190 (E_RNA) where: Base-Base interactions energy: -45.285 where: short stacking energy: -41.161 Base-Backbone interact. energy: -0.798 local terms energy: -68.892135 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -15.816 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: -6.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -392.242056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.242056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.242056 (E_RNA) where: Base-Base interactions energy: -255.233 where: short stacking energy: -113.653 Base-Backbone interact. energy: -0.001 local terms energy: -137.007935 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -390.581004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.581004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.581004 (E_RNA) where: Base-Base interactions energy: -273.525 where: short stacking energy: -125.058 Base-Backbone interact. energy: -0.577 local terms energy: -116.478821 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -37.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -375.233806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.233806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.233806 (E_RNA) where: Base-Base interactions energy: -256.648 where: short stacking energy: -109.912 Base-Backbone interact. energy: -0.071 local terms energy: -118.515179 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -31.285 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: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -370.739317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.739317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.739317 (E_RNA) where: Base-Base interactions energy: -256.146 where: short stacking energy: -116.953 Base-Backbone interact. energy: -0.458 local terms energy: -114.135030 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -363.651110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.651110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.651110 (E_RNA) where: Base-Base interactions energy: -257.511 where: short stacking energy: -109.099 Base-Backbone interact. energy: -0.021 local terms energy: -106.119920 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -34.302 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: 8 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -302.018103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.018103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.018103 (E_RNA) where: Base-Base interactions energy: -203.982 where: short stacking energy: -88.861 Base-Backbone interact. energy: -0.142 local terms energy: -97.894516 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -21.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -298.019552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.019552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.019552 (E_RNA) where: Base-Base interactions energy: -196.179 where: short stacking energy: -85.355 Base-Backbone interact. energy: -0.216 local terms energy: -101.624659 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -23.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -270.595446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.595446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.595446 (E_RNA) where: Base-Base interactions energy: -174.812 where: short stacking energy: -76.658 Base-Backbone interact. energy: 0.347 local terms energy: -96.129796 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -15.144 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -23.188 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: 373 Temperature: 1.300000 Total energy: -106.954317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.954317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.954317 (E_RNA) where: Base-Base interactions energy: -36.295 where: short stacking energy: -33.083 Base-Backbone interact. energy: -0.456 local terms energy: -70.203389 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -13.828 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: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -111.932395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.932395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.932395 (E_RNA) where: Base-Base interactions energy: -46.278 where: short stacking energy: -37.338 Base-Backbone interact. energy: -0.247 local terms energy: -65.406954 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -10.455 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: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -398.732108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.732108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.732108 (E_RNA) where: Base-Base interactions energy: -267.309 where: short stacking energy: -124.193 Base-Backbone interact. energy: 0.131 local terms energy: -131.554878 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -20.584 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: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -382.086818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.086818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.086818 (E_RNA) where: Base-Base interactions energy: -255.914 where: short stacking energy: -116.436 Base-Backbone interact. energy: -1.409 local terms energy: -124.764105 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -14.020 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: 4 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -376.258618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.258618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.258618 (E_RNA) where: Base-Base interactions energy: -250.027 where: short stacking energy: -115.187 Base-Backbone interact. energy: 0.063 local terms energy: -126.294351 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -20.150 tors. eta vs tors. theta energy: -35.250 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: 374 Temperature: 1.050000 Total energy: -379.797368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.797368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.797368 (E_RNA) where: Base-Base interactions energy: -261.005 where: short stacking energy: -123.678 Base-Backbone interact. energy: -0.001 local terms energy: -118.791448 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -368.599899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.599899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.599899 (E_RNA) where: Base-Base interactions energy: -261.472 where: short stacking energy: -117.462 Base-Backbone interact. energy: -0.033 local terms energy: -107.095045 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -23.297 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -36.410 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: 8 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -313.607073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.607073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.607073 (E_RNA) where: Base-Base interactions energy: -227.395 where: short stacking energy: -93.440 Base-Backbone interact. energy: -0.996 local terms energy: -85.215564 where: bonds (distance) C4'-P energy: -16.578 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -13.806 flat angles P-C4'-P energy: -9.808 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -300.552607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.552607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.552607 (E_RNA) where: Base-Base interactions energy: -207.071 where: short stacking energy: -88.693 Base-Backbone interact. energy: -0.141 local terms energy: -93.341022 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -12.664 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -25.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -251.502476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.502476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.502476 (E_RNA) where: Base-Base interactions energy: -169.062 where: short stacking energy: -68.479 Base-Backbone interact. energy: -0.724 local terms energy: -81.716311 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -7.444 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -114.261222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.261222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.261222 (E_RNA) where: Base-Base interactions energy: -34.392 where: short stacking energy: -31.378 Base-Backbone interact. energy: 0.313 local terms energy: -80.182174 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -11.040 tors. eta vs tors. theta energy: -8.433 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: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -114.134259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.134259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.134259 (E_RNA) where: Base-Base interactions energy: -41.864 where: short stacking energy: -35.522 Base-Backbone interact. energy: 0.843 local terms energy: -73.112870 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -5.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -395.041826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.041826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.041826 (E_RNA) where: Base-Base interactions energy: -265.058 where: short stacking energy: -117.741 Base-Backbone interact. energy: -0.577 local terms energy: -129.407015 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -386.052934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.052934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.052934 (E_RNA) where: Base-Base interactions energy: -262.027 where: short stacking energy: -117.885 Base-Backbone interact. energy: -0.451 local terms energy: -123.575552 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -37.508 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: 4 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -371.650740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.650740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.650740 (E_RNA) where: Base-Base interactions energy: -250.469 where: short stacking energy: -108.850 Base-Backbone interact. energy: -0.022 local terms energy: -121.159966 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -32.358 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: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -364.411111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.411111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.411111 (E_RNA) where: Base-Base interactions energy: -254.248 where: short stacking energy: -109.774 Base-Backbone interact. energy: -0.015 local terms energy: -110.147702 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -32.252 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: 10 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -353.157393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.157393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.157393 (E_RNA) where: Base-Base interactions energy: -240.906 where: short stacking energy: -101.381 Base-Backbone interact. energy: 0.532 local terms energy: -112.783504 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -26.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -315.308989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.308989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.308989 (E_RNA) where: Base-Base interactions energy: -216.259 where: short stacking energy: -92.669 Base-Backbone interact. energy: -0.137 local terms energy: -98.912076 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -20.176 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -26.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -301.921346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.921346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.921346 (E_RNA) where: Base-Base interactions energy: -199.895 where: short stacking energy: -65.557 Base-Backbone interact. energy: -0.889 local terms energy: -101.136744 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -19.046 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -22.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -214.528312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.528312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.528312 (E_RNA) where: Base-Base interactions energy: -134.947 where: short stacking energy: -58.117 Base-Backbone interact. energy: -0.114 local terms energy: -79.466881 where: bonds (distance) C4'-P energy: -16.954 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -14.293 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: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -118.966186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.966186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.966186 (E_RNA) where: Base-Base interactions energy: -48.500 where: short stacking energy: -41.936 Base-Backbone interact. energy: -0.302 local terms energy: -70.164582 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -17.023 flat angles P-C4'-P energy: -8.631 tors. eta vs tors. theta energy: -1.794 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: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -114.192003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.192003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.192003 (E_RNA) where: Base-Base interactions energy: -46.149 where: short stacking energy: -41.969 Base-Backbone interact. energy: -0.513 local terms energy: -67.529302 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -10.233 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -7.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -390.642428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.642428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.642428 (E_RNA) where: Base-Base interactions energy: -263.437 where: short stacking energy: -125.324 Base-Backbone interact. energy: -0.013 local terms energy: -127.191516 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -39.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -388.807130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.807130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.807130 (E_RNA) where: Base-Base interactions energy: -260.250 where: short stacking energy: -120.913 Base-Backbone interact. energy: -0.256 local terms energy: -128.300766 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -37.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -375.899206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.899206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.899206 (E_RNA) where: Base-Base interactions energy: -254.577 where: short stacking energy: -115.118 Base-Backbone interact. energy: -0.550 local terms energy: -120.772116 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -10.210 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: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -377.578083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.578083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.578083 (E_RNA) where: Base-Base interactions energy: -255.699 where: short stacking energy: -115.832 Base-Backbone interact. energy: -0.002 local terms energy: -121.876950 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -19.188 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -19.597 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: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -360.682612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.682612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.682612 (E_RNA) where: Base-Base interactions energy: -246.087 where: short stacking energy: -111.511 Base-Backbone interact. energy: -0.018 local terms energy: -114.577178 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -17.418 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: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -346.210351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.210351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.210351 (E_RNA) where: Base-Base interactions energy: -235.398 where: short stacking energy: -99.254 Base-Backbone interact. energy: -0.490 local terms energy: -110.322437 where: bonds (distance) C4'-P energy: -18.782 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -28.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -302.928081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.928081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.928081 (E_RNA) where: Base-Base interactions energy: -196.550 where: short stacking energy: -79.530 Base-Backbone interact. energy: -1.410 local terms energy: -104.968152 where: bonds (distance) C4'-P energy: -12.126 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -18.952 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: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -232.752829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.752829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.752829 (E_RNA) where: Base-Base interactions energy: -146.959 where: short stacking energy: -58.935 Base-Backbone interact. energy: -1.528 local terms energy: -84.265786 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -19.383 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -14.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -121.746470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.746470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.746470 (E_RNA) where: Base-Base interactions energy: -52.954 where: short stacking energy: -34.265 Base-Backbone interact. energy: 2.703 local terms energy: -71.495023 where: bonds (distance) C4'-P energy: -19.003 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: 0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -120.465298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.465298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.465298 (E_RNA) where: Base-Base interactions energy: -41.563 where: short stacking energy: -37.849 Base-Backbone interact. energy: -0.309 local terms energy: -78.592683 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -396.839630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.839630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.839630 (E_RNA) where: Base-Base interactions energy: -266.857 where: short stacking energy: -123.444 Base-Backbone interact. energy: -0.099 local terms energy: -129.883007 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -16.233 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: 7 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -393.285925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.285925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.285925 (E_RNA) where: Base-Base interactions energy: -270.953 where: short stacking energy: -119.326 Base-Backbone interact. energy: -1.057 local terms energy: -121.275654 where: bonds (distance) C4'-P energy: -20.405 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -37.046 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: 2 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -377.925144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.925144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.925144 (E_RNA) where: Base-Base interactions energy: -258.085 where: short stacking energy: -118.665 Base-Backbone interact. energy: -0.067 local terms energy: -119.772934 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -35.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -373.758650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.758650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.758650 (E_RNA) where: Base-Base interactions energy: -257.114 where: short stacking energy: -114.935 Base-Backbone interact. energy: -0.030 local terms energy: -116.614194 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -16.491 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -362.875118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.875118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.875118 (E_RNA) where: Base-Base interactions energy: -249.643 where: short stacking energy: -111.656 Base-Backbone interact. energy: -0.131 local terms energy: -113.101038 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -15.613 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -36.410 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: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -343.744778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.744778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.744778 (E_RNA) where: Base-Base interactions energy: -247.360 where: short stacking energy: -106.251 Base-Backbone interact. energy: -0.559 local terms energy: -95.825411 where: bonds (distance) C4'-P energy: -13.877 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -27.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -269.422158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.422158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.422158 (E_RNA) where: Base-Base interactions energy: -183.507 where: short stacking energy: -77.545 Base-Backbone interact. energy: -0.397 local terms energy: -85.518060 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -13.684 flat angles P-C4'-P energy: -12.894 tors. eta vs tors. theta energy: -15.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -236.537372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.537372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.537372 (E_RNA) where: Base-Base interactions energy: -150.223 where: short stacking energy: -69.053 Base-Backbone interact. energy: -0.128 local terms energy: -86.185982 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -10.016 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: 377 Temperature: 1.300000 Total energy: -112.726694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.726694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.726694 (E_RNA) where: Base-Base interactions energy: -42.503 where: short stacking energy: -36.249 Base-Backbone interact. energy: 0.184 local terms energy: -70.407227 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -14.020 tors. eta vs tors. theta energy: -0.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -114.483573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.483573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.483573 (E_RNA) where: Base-Base interactions energy: -51.068 where: short stacking energy: -51.741 Base-Backbone interact. energy: -0.272 local terms energy: -63.143207 where: bonds (distance) C4'-P energy: -2.375 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -13.381 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: 7 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -391.381878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.381878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.381878 (E_RNA) where: Base-Base interactions energy: -268.977 where: short stacking energy: -121.855 Base-Backbone interact. energy: -0.033 local terms energy: -122.371651 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -23.776 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -391.781594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.781594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.781594 (E_RNA) where: Base-Base interactions energy: -271.061 where: short stacking energy: -119.356 Base-Backbone interact. energy: -0.486 local terms energy: -120.234294 where: bonds (distance) C4'-P energy: -16.433 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -25.166 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: -36.677 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: 9 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -378.818703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.818703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.818703 (E_RNA) where: Base-Base interactions energy: -257.214 where: short stacking energy: -118.798 Base-Backbone interact. energy: -0.764 local terms energy: -120.840062 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -22.584 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -32.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -364.037048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.037048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.037048 (E_RNA) where: Base-Base interactions energy: -250.722 where: short stacking energy: -115.620 Base-Backbone interact. energy: -0.003 local terms energy: -113.311636 where: bonds (distance) C4'-P energy: -11.650 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -32.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -367.740693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.740693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.740693 (E_RNA) where: Base-Base interactions energy: -248.111 where: short stacking energy: -105.916 Base-Backbone interact. energy: -0.631 local terms energy: -118.998636 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -36.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -362.390628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.390628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.390628 (E_RNA) where: Base-Base interactions energy: -254.234 where: short stacking energy: -116.508 Base-Backbone interact. energy: -0.100 local terms energy: -108.056978 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -29.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -252.501714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.501714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.501714 (E_RNA) where: Base-Base interactions energy: -158.458 where: short stacking energy: -68.031 Base-Backbone interact. energy: 1.212 local terms energy: -95.255001 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -20.113 flat angles P-C4'-P energy: -12.344 tors. eta vs tors. theta energy: -19.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -270.083499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.083499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.083499 (E_RNA) where: Base-Base interactions energy: -183.117 where: short stacking energy: -82.776 Base-Backbone interact. energy: -0.273 local terms energy: -86.693280 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -14.540 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -21.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -115.294709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.294709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.294709 (E_RNA) where: Base-Base interactions energy: -45.245 where: short stacking energy: -36.340 Base-Backbone interact. energy: -0.473 local terms energy: -69.576276 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: -4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -107.566968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.566968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.566968 (E_RNA) where: Base-Base interactions energy: -41.253 where: short stacking energy: -41.170 Base-Backbone interact. energy: -0.351 local terms energy: -65.962576 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -12.096 flat angles P-C4'-P energy: -9.499 tors. eta vs tors. theta energy: -2.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -391.967695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.967695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.967695 (E_RNA) where: Base-Base interactions energy: -266.031 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.247 local terms energy: -125.688913 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -19.657 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: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -390.584930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.584930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.584930 (E_RNA) where: Base-Base interactions energy: -267.608 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.042 local terms energy: -122.935020 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -384.381512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.381512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.381512 (E_RNA) where: Base-Base interactions energy: -265.589 where: short stacking energy: -124.238 Base-Backbone interact. energy: -0.783 local terms energy: -118.009788 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -372.062103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.062103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.062103 (E_RNA) where: Base-Base interactions energy: -244.256 where: short stacking energy: -113.443 Base-Backbone interact. energy: -0.281 local terms energy: -127.525229 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -35.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -359.263744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.263744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.263744 (E_RNA) where: Base-Base interactions energy: -241.898 where: short stacking energy: -106.276 Base-Backbone interact. energy: 0.303 local terms energy: -117.668589 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -16.979 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: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -347.864810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.864810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.864810 (E_RNA) where: Base-Base interactions energy: -242.299 where: short stacking energy: -114.506 Base-Backbone interact. energy: -0.005 local terms energy: -105.559989 where: bonds (distance) C4'-P energy: -10.527 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -275.818256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.818256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.818256 (E_RNA) where: Base-Base interactions energy: -187.505 where: short stacking energy: -75.495 Base-Backbone interact. energy: -0.066 local terms energy: -88.247267 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -17.990 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: 8, replica: 8 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -281.060067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.060067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.060067 (E_RNA) where: Base-Base interactions energy: -183.867 where: short stacking energy: -76.118 Base-Backbone interact. energy: 0.317 local terms energy: -97.510707 where: bonds (distance) C4'-P energy: -12.793 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -21.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -116.812863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.812863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.812863 (E_RNA) where: Base-Base interactions energy: -50.134 where: short stacking energy: -50.434 Base-Backbone interact. energy: -0.259 local terms energy: -66.419747 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -1.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -110.991350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.991350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.991350 (E_RNA) where: Base-Base interactions energy: -37.644 where: short stacking energy: -37.644 Base-Backbone interact. energy: -0.164 local terms energy: -73.182768 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -16.280 flat angles C4'-P-C4' energy: -18.920 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -3.307 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: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -391.320613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.320613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.320613 (E_RNA) where: Base-Base interactions energy: -265.276 where: short stacking energy: -120.653 Base-Backbone interact. energy: 0.481 local terms energy: -126.525542 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -35.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -391.300808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.300808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.300808 (E_RNA) where: Base-Base interactions energy: -266.114 where: short stacking energy: -122.060 Base-Backbone interact. energy: -0.221 local terms energy: -124.966052 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -378.004485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.004485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.004485 (E_RNA) where: Base-Base interactions energy: -256.445 where: short stacking energy: -118.818 Base-Backbone interact. energy: -0.007 local terms energy: -121.552798 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -13.824 flat angles C4'-P-C4' energy: -25.702 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -39.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -369.254252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.254252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.254252 (E_RNA) where: Base-Base interactions energy: -255.704 where: short stacking energy: -108.830 Base-Backbone interact. energy: -0.117 local terms energy: -113.433186 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -359.653120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.653120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.653120 (E_RNA) where: Base-Base interactions energy: -245.376 where: short stacking energy: -108.638 Base-Backbone interact. energy: -0.195 local terms energy: -114.082254 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -30.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -358.666828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.666828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.666828 (E_RNA) where: Base-Base interactions energy: -236.925 where: short stacking energy: -104.613 Base-Backbone interact. energy: -0.243 local terms energy: -121.498765 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -16.031 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -292.911146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.911146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.911146 (E_RNA) where: Base-Base interactions energy: -195.600 where: short stacking energy: -84.481 Base-Backbone interact. energy: -0.208 local terms energy: -97.103409 where: bonds (distance) C4'-P energy: -12.032 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -20.824 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: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -258.607742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.607742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.607742 (E_RNA) where: Base-Base interactions energy: -168.024 where: short stacking energy: -69.426 Base-Backbone interact. energy: -0.219 local terms energy: -90.364615 where: bonds (distance) C4'-P energy: -15.440 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -19.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -116.851551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.851551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.851551 (E_RNA) where: Base-Base interactions energy: -43.834 where: short stacking energy: -40.992 Base-Backbone interact. energy: 1.217 local terms energy: -74.234615 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -18.433 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -10.580 tors. eta vs tors. theta energy: -3.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -113.511159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.511159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.511159 (E_RNA) where: Base-Base interactions energy: -44.064 where: short stacking energy: -43.009 Base-Backbone interact. energy: -0.242 local terms energy: -69.205609 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -7.692 tors. eta vs tors. theta energy: -3.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -386.540420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.540420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.540420 (E_RNA) where: Base-Base interactions energy: -262.340 where: short stacking energy: -121.223 Base-Backbone interact. energy: -0.065 local terms energy: -124.135125 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -34.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -390.139588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.139588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.139588 (E_RNA) where: Base-Base interactions energy: -255.270 where: short stacking energy: -118.324 Base-Backbone interact. energy: -0.466 local terms energy: -134.403925 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -38.579 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: 381 Temperature: 1.000000 Total energy: -378.232730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.232730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.232730 (E_RNA) where: Base-Base interactions energy: -257.408 where: short stacking energy: -113.127 Base-Backbone interact. energy: -0.017 local terms energy: -120.808650 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -27.468 flat angles P-C4'-P energy: -13.309 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: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -357.543575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.543575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.543575 (E_RNA) where: Base-Base interactions energy: -249.517 where: short stacking energy: -110.929 Base-Backbone interact. energy: -0.058 local terms energy: -107.967996 where: bonds (distance) C4'-P energy: -18.377 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -37.709 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: 381 Temperature: 1.100000 Total energy: -361.138838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.138838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.138838 (E_RNA) where: Base-Base interactions energy: -243.453 where: short stacking energy: -106.373 Base-Backbone interact. energy: 0.253 local terms energy: -117.939504 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -350.237787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.237787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.237787 (E_RNA) where: Base-Base interactions energy: -239.903 where: short stacking energy: -104.071 Base-Backbone interact. energy: -0.218 local terms energy: -110.117316 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -276.898938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.898938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.898938 (E_RNA) where: Base-Base interactions energy: -183.306 where: short stacking energy: -87.025 Base-Backbone interact. energy: -0.124 local terms energy: -93.469509 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -21.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -251.086270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.086270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.086270 (E_RNA) where: Base-Base interactions energy: -160.558 where: short stacking energy: -64.998 Base-Backbone interact. energy: -0.515 local terms energy: -90.013372 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -15.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -122.389631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.389631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.389631 (E_RNA) where: Base-Base interactions energy: -62.062 where: short stacking energy: -26.726 Base-Backbone interact. energy: -1.533 local terms energy: -58.795364 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -20.199 flat angles P-C4'-P energy: -4.264 tors. eta vs tors. theta energy: 2.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -104.097485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.097485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.097485 (E_RNA) where: Base-Base interactions energy: -40.805 where: short stacking energy: -40.805 Base-Backbone interact. energy: -0.153 local terms energy: -63.139654 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -12.067 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -12.952 tors. eta vs tors. theta energy: -9.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -386.511594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.511594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.511594 (E_RNA) where: Base-Base interactions energy: -257.128 where: short stacking energy: -113.301 Base-Backbone interact. energy: -1.188 local terms energy: -128.195718 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -20.001 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: 7 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -384.147134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.147134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.147134 (E_RNA) where: Base-Base interactions energy: -259.765 where: short stacking energy: -111.891 Base-Backbone interact. energy: -0.193 local terms energy: -124.189199 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -376.526505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.526505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.526505 (E_RNA) where: Base-Base interactions energy: -259.078 where: short stacking energy: -119.054 Base-Backbone interact. energy: -0.008 local terms energy: -117.441367 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -16.855 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: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -377.364517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.364517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.364517 (E_RNA) where: Base-Base interactions energy: -254.327 where: short stacking energy: -112.691 Base-Backbone interact. energy: -0.197 local terms energy: -122.840835 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -39.056 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: 382 Temperature: 1.100000 Total energy: -361.576032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.576032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.576032 (E_RNA) where: Base-Base interactions energy: -248.846 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.968 local terms energy: -111.761896 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -20.851 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -12.089 tors. eta vs tors. theta energy: -35.813 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: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -352.231236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.231236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.231236 (E_RNA) where: Base-Base interactions energy: -238.817 where: short stacking energy: -111.130 Base-Backbone interact. energy: -0.040 local terms energy: -113.374483 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -33.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -254.697855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.697855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.697855 (E_RNA) where: Base-Base interactions energy: -157.735 where: short stacking energy: -64.666 Base-Backbone interact. energy: -0.082 local terms energy: -96.880638 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -20.812 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: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -235.103899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.103899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.103899 (E_RNA) where: Base-Base interactions energy: -143.921 where: short stacking energy: -66.906 Base-Backbone interact. energy: 0.447 local terms energy: -91.629490 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -14.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -132.329201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.329201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.329201 (E_RNA) where: Base-Base interactions energy: -46.191 where: short stacking energy: -37.462 Base-Backbone interact. energy: -0.358 local terms energy: -85.780154 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -19.201 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -2.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -105.394259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.394259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.394259 (E_RNA) where: Base-Base interactions energy: -41.946 where: short stacking energy: -33.170 Base-Backbone interact. energy: -1.288 local terms energy: -62.161081 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -14.344 flat angles P-C4'-P energy: -10.731 tors. eta vs tors. theta energy: 1.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -395.276590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.276590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.276590 (E_RNA) where: Base-Base interactions energy: -268.433 where: short stacking energy: -116.357 Base-Backbone interact. energy: -0.031 local terms energy: -126.812571 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -38.154 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: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -390.688957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.688957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.688957 (E_RNA) where: Base-Base interactions energy: -258.825 where: short stacking energy: -112.272 Base-Backbone interact. energy: -0.595 local terms energy: -131.268602 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -33.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -384.300497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.300497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.300497 (E_RNA) where: Base-Base interactions energy: -263.530 where: short stacking energy: -116.821 Base-Backbone interact. energy: -0.817 local terms energy: -119.953916 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -16.924 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -17.714 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: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -365.718844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.718844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.718844 (E_RNA) where: Base-Base interactions energy: -251.416 where: short stacking energy: -107.729 Base-Backbone interact. energy: -0.014 local terms energy: -114.288885 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -29.107 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: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -358.957587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.957587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.957587 (E_RNA) where: Base-Base interactions energy: -247.840 where: short stacking energy: -114.426 Base-Backbone interact. energy: -1.188 local terms energy: -109.929285 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -33.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -358.601153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.601153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.601153 (E_RNA) where: Base-Base interactions energy: -236.609 where: short stacking energy: -112.097 Base-Backbone interact. energy: 0.436 local terms energy: -122.428447 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -37.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -255.856330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.856330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.856330 (E_RNA) where: Base-Base interactions energy: -171.147 where: short stacking energy: -75.650 Base-Backbone interact. energy: -0.383 local terms energy: -84.327082 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: -16.161 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: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -230.181490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.181490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.181490 (E_RNA) where: Base-Base interactions energy: -149.507 where: short stacking energy: -67.028 Base-Backbone interact. energy: -0.244 local terms energy: -80.430688 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -14.322 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -14.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -120.677743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.677743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.677743 (E_RNA) where: Base-Base interactions energy: -50.889 where: short stacking energy: -34.907 Base-Backbone interact. energy: 0.234 local terms energy: -70.022400 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.412 flat angles C4'-P-C4' energy: -12.835 flat angles P-C4'-P energy: -13.784 tors. eta vs tors. theta energy: -7.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -106.238759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.238759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.238759 (E_RNA) where: Base-Base interactions energy: -38.479 where: short stacking energy: -33.205 Base-Backbone interact. energy: -0.222 local terms energy: -67.538146 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -13.741 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -1.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -397.433216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.433216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.433216 (E_RNA) where: Base-Base interactions energy: -269.996 where: short stacking energy: -120.060 Base-Backbone interact. energy: -1.425 local terms energy: -126.012021 where: bonds (distance) C4'-P energy: -16.766 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -26.718 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -36.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -379.433602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.433602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.433602 (E_RNA) where: Base-Base interactions energy: -257.129 where: short stacking energy: -109.098 Base-Backbone interact. energy: -0.148 local terms energy: -122.156225 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -34.738 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: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -380.326180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.326180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.326180 (E_RNA) where: Base-Base interactions energy: -262.683 where: short stacking energy: -111.324 Base-Backbone interact. energy: -0.091 local terms energy: -117.552769 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -31.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -374.199575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.199575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.199575 (E_RNA) where: Base-Base interactions energy: -255.722 where: short stacking energy: -113.497 Base-Backbone interact. energy: -0.344 local terms energy: -118.132978 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -37.171 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: 2 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -362.856452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.856452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.856452 (E_RNA) where: Base-Base interactions energy: -259.997 where: short stacking energy: -119.702 Base-Backbone interact. energy: -0.103 local terms energy: -102.756571 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -14.029 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -353.235392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.235392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.235392 (E_RNA) where: Base-Base interactions energy: -245.221 where: short stacking energy: -104.909 Base-Backbone interact. energy: -0.100 local terms energy: -107.914199 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -20.785 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -29.229 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: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -250.510692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.510692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.510692 (E_RNA) where: Base-Base interactions energy: -156.969 where: short stacking energy: -70.135 Base-Backbone interact. energy: -0.083 local terms energy: -93.458331 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -16.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -274.734610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.734610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.734610 (E_RNA) where: Base-Base interactions energy: -182.559 where: short stacking energy: -74.668 Base-Backbone interact. energy: -0.488 local terms energy: -91.687278 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -8.433 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -115.745671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.745671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.745671 (E_RNA) where: Base-Base interactions energy: -40.346 where: short stacking energy: -39.634 Base-Backbone interact. energy: -0.397 local terms energy: -75.003116 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -19.525 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -1.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -107.459097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.459097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.459097 (E_RNA) where: Base-Base interactions energy: -43.963 where: short stacking energy: -43.963 Base-Backbone interact. energy: -0.254 local terms energy: -63.241948 where: bonds (distance) C4'-P energy: -17.033 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -7.978 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: 4 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -392.040196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.040196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.040196 (E_RNA) where: Base-Base interactions energy: -263.662 where: short stacking energy: -120.362 Base-Backbone interact. energy: -0.009 local terms energy: -128.369278 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -25.340 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -33.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -382.684197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.684197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.684197 (E_RNA) where: Base-Base interactions energy: -256.020 where: short stacking energy: -115.186 Base-Backbone interact. energy: -0.007 local terms energy: -126.657196 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -374.775204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.775204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.775204 (E_RNA) where: Base-Base interactions energy: -258.270 where: short stacking energy: -110.588 Base-Backbone interact. energy: -0.120 local terms energy: -116.385469 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -31.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -374.300835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.300835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.300835 (E_RNA) where: Base-Base interactions energy: -251.161 where: short stacking energy: -109.639 Base-Backbone interact. energy: -0.000 local terms energy: -123.139165 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -369.769547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.769547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.769547 (E_RNA) where: Base-Base interactions energy: -248.786 where: short stacking energy: -109.787 Base-Backbone interact. energy: -0.032 local terms energy: -120.951767 where: bonds (distance) C4'-P energy: -16.279 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -355.937380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.937380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.937380 (E_RNA) where: Base-Base interactions energy: -241.800 where: short stacking energy: -106.121 Base-Backbone interact. energy: -0.096 local terms energy: -114.041346 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -29.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -263.736628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.736628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.736628 (E_RNA) where: Base-Base interactions energy: -179.648 where: short stacking energy: -67.673 Base-Backbone interact. energy: -0.858 local terms energy: -83.230618 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -13.877 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: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -271.874338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.874338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.874338 (E_RNA) where: Base-Base interactions energy: -181.561 where: short stacking energy: -74.960 Base-Backbone interact. energy: -1.033 local terms energy: -89.279752 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -15.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -115.681361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.681361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.681361 (E_RNA) where: Base-Base interactions energy: -56.089 where: short stacking energy: -30.053 Base-Backbone interact. energy: -0.024 local terms energy: -59.567970 where: bonds (distance) C4'-P energy: -15.160 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: 3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -114.202711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.202711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.202711 (E_RNA) where: Base-Base interactions energy: -31.922 where: short stacking energy: -31.922 Base-Backbone interact. energy: -0.203 local terms energy: -82.077700 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -6.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -380.383594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.383594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.383594 (E_RNA) where: Base-Base interactions energy: -260.274 where: short stacking energy: -123.828 Base-Backbone interact. energy: -0.304 local terms energy: -119.806179 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -33.785 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: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -384.372678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.372678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.372678 (E_RNA) where: Base-Base interactions energy: -258.287 where: short stacking energy: -106.865 Base-Backbone interact. energy: -0.266 local terms energy: -125.819456 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -375.100349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.100349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.100349 (E_RNA) where: Base-Base interactions energy: -258.439 where: short stacking energy: -111.034 Base-Backbone interact. energy: -0.093 local terms energy: -116.569226 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -35.751 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: 4, replica: 10 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -371.538151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.538151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.538151 (E_RNA) where: Base-Base interactions energy: -253.810 where: short stacking energy: -114.438 Base-Backbone interact. energy: -1.023 local terms energy: -116.705017 where: bonds (distance) C4'-P energy: -24.873 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -31.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -366.084888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.084888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.084888 (E_RNA) where: Base-Base interactions energy: -247.531 where: short stacking energy: -115.383 Base-Backbone interact. energy: -0.009 local terms energy: -118.544295 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -15.638 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: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -347.866073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.866073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.866073 (E_RNA) where: Base-Base interactions energy: -234.185 where: short stacking energy: -98.921 Base-Backbone interact. energy: -0.021 local terms energy: -113.659913 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -28.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -259.738360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.738360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.738360 (E_RNA) where: Base-Base interactions energy: -175.275 where: short stacking energy: -72.738 Base-Backbone interact. energy: -0.074 local terms energy: -84.389108 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: -19.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -241.851281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.851281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.851281 (E_RNA) where: Base-Base interactions energy: -167.660 where: short stacking energy: -63.855 Base-Backbone interact. energy: 3.044 local terms energy: -77.234594 where: bonds (distance) C4'-P energy: -9.581 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -13.440 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: 386 Temperature: 1.300000 Total energy: -105.630455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.630455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.630455 (E_RNA) where: Base-Base interactions energy: -32.813 where: short stacking energy: -32.112 Base-Backbone interact. energy: -0.399 local terms energy: -72.418436 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -0.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -105.569594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.569594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.569594 (E_RNA) where: Base-Base interactions energy: -38.871 where: short stacking energy: -37.223 Base-Backbone interact. energy: 0.352 local terms energy: -67.050839 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -7.051 tors. eta vs tors. theta energy: -0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -395.671865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.671865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.671865 (E_RNA) where: Base-Base interactions energy: -271.782 where: short stacking energy: -118.603 Base-Backbone interact. energy: -0.053 local terms energy: -123.836738 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -385.707314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.707314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.707314 (E_RNA) where: Base-Base interactions energy: -264.575 where: short stacking energy: -111.930 Base-Backbone interact. energy: -0.003 local terms energy: -121.129234 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -16.000 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -34.589 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: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -379.591924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.591924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.591924 (E_RNA) where: Base-Base interactions energy: -260.753 where: short stacking energy: -118.364 Base-Backbone interact. energy: -0.068 local terms energy: -118.770839 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -32.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -359.905754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.905754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.905754 (E_RNA) where: Base-Base interactions energy: -251.367 where: short stacking energy: -110.228 Base-Backbone interact. energy: 0.710 local terms energy: -109.248928 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -360.883394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.883394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.883394 (E_RNA) where: Base-Base interactions energy: -254.624 where: short stacking energy: -106.728 Base-Backbone interact. energy: -0.070 local terms energy: -106.189417 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -29.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -354.177759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.177759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.177759 (E_RNA) where: Base-Base interactions energy: -247.948 where: short stacking energy: -114.083 Base-Backbone interact. energy: -0.657 local terms energy: -105.573314 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -15.942 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -266.010955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.010955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.010955 (E_RNA) where: Base-Base interactions energy: -178.018 where: short stacking energy: -75.061 Base-Backbone interact. energy: -1.094 local terms energy: -86.899484 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -224.750983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.750983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.750983 (E_RNA) where: Base-Base interactions energy: -140.411 where: short stacking energy: -69.943 Base-Backbone interact. energy: -1.059 local terms energy: -83.281181 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -14.321 flat angles C4'-P-C4' energy: -14.538 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -15.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -124.892444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.892444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.892444 (E_RNA) where: Base-Base interactions energy: -51.833 where: short stacking energy: -37.311 Base-Backbone interact. energy: -0.659 local terms energy: -72.400479 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -11.958 flat angles P-C4'-P energy: -10.985 tors. eta vs tors. theta energy: -7.380 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: 387 Temperature: 1.350000 Total energy: -104.745175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.745175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.745175 (E_RNA) where: Base-Base interactions energy: -38.827 where: short stacking energy: -37.723 Base-Backbone interact. energy: -0.142 local terms energy: -65.776516 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -16.525 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: 5.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -388.394827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.394827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.394827 (E_RNA) where: Base-Base interactions energy: -266.365 where: short stacking energy: -117.233 Base-Backbone interact. energy: -0.139 local terms energy: -121.891568 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -17.685 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: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -383.189682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.189682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.189682 (E_RNA) where: Base-Base interactions energy: -256.816 where: short stacking energy: -117.837 Base-Backbone interact. energy: -0.059 local terms energy: -126.314194 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -33.597 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -376.074120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.074120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.074120 (E_RNA) where: Base-Base interactions energy: -266.076 where: short stacking energy: -118.104 Base-Backbone interact. energy: -0.019 local terms energy: -109.979562 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -13.841 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -364.376708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.376708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.376708 (E_RNA) where: Base-Base interactions energy: -248.338 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.259 local terms energy: -115.780257 where: bonds (distance) C4'-P energy: -13.948 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -20.444 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: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -359.339933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.339933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.339933 (E_RNA) where: Base-Base interactions energy: -239.674 where: short stacking energy: -104.701 Base-Backbone interact. energy: -0.296 local terms energy: -119.370045 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -35.919 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: 9 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -356.205536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.205536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.205536 (E_RNA) where: Base-Base interactions energy: -231.926 where: short stacking energy: -99.839 Base-Backbone interact. energy: -0.098 local terms energy: -124.181573 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -293.677641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.677641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.677641 (E_RNA) where: Base-Base interactions energy: -195.542 where: short stacking energy: -97.827 Base-Backbone interact. energy: -0.458 local terms energy: -97.677927 where: bonds (distance) C4'-P energy: -10.661 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -17.529 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: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -244.380390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.380390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.380390 (E_RNA) where: Base-Base interactions energy: -160.677 where: short stacking energy: -59.464 Base-Backbone interact. energy: -0.712 local terms energy: -82.991509 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -8.303 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: 6 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -113.487737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.487737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.487737 (E_RNA) where: Base-Base interactions energy: -32.201 where: short stacking energy: -32.201 Base-Backbone interact. energy: -0.186 local terms energy: -81.100673 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -4.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -104.243829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.243829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.243829 (E_RNA) where: Base-Base interactions energy: -33.847 where: short stacking energy: -30.768 Base-Backbone interact. energy: -0.824 local terms energy: -69.572079 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -16.521 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -7.243 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: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -396.963092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.963092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.963092 (E_RNA) where: Base-Base interactions energy: -270.052 where: short stacking energy: -122.060 Base-Backbone interact. energy: -0.793 local terms energy: -126.118813 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -16.549 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -384.899569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.899569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.899569 (E_RNA) where: Base-Base interactions energy: -262.861 where: short stacking energy: -121.461 Base-Backbone interact. energy: -0.473 local terms energy: -121.565689 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -37.276 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: 7 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -387.069767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.069767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.069767 (E_RNA) where: Base-Base interactions energy: -256.758 where: short stacking energy: -112.074 Base-Backbone interact. energy: -2.192 local terms energy: -128.120306 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -22.301 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -38.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -378.304618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.304618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.304618 (E_RNA) where: Base-Base interactions energy: -256.965 where: short stacking energy: -116.877 Base-Backbone interact. energy: 0.166 local terms energy: -121.505612 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -16.021 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: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -369.101715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.101715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.101715 (E_RNA) where: Base-Base interactions energy: -249.383 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.022 local terms energy: -119.696908 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -34.703 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: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -348.288399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.288399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.288399 (E_RNA) where: Base-Base interactions energy: -230.187 where: short stacking energy: -106.688 Base-Backbone interact. energy: -0.609 local terms energy: -117.492447 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -14.972 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: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -291.092331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.092331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.092331 (E_RNA) where: Base-Base interactions energy: -189.001 where: short stacking energy: -83.119 Base-Backbone interact. energy: -1.275 local terms energy: -100.816221 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -16.117 flat angles C4'-P-C4' energy: -20.389 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -27.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -170.194536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.194536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.194536 (E_RNA) where: Base-Base interactions energy: -94.172 where: short stacking energy: -44.812 Base-Backbone interact. energy: -0.124 local terms energy: -75.898888 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -5.941 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -103.925296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.925296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.925296 (E_RNA) where: Base-Base interactions energy: -24.596 where: short stacking energy: -23.964 Base-Backbone interact. energy: -0.780 local terms energy: -78.549719 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: 0.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -117.662091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.662091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.662091 (E_RNA) where: Base-Base interactions energy: -41.817 where: short stacking energy: -43.101 Base-Backbone interact. energy: -0.090 local terms energy: -75.754835 where: bonds (distance) C4'-P energy: -24.071 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -17.084 flat angles P-C4'-P energy: -9.277 tors. eta vs tors. theta energy: -3.500 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: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -400.156316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.156316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.156316 (E_RNA) where: Base-Base interactions energy: -269.559 where: short stacking energy: -123.450 Base-Backbone interact. energy: -0.240 local terms energy: -130.356652 where: bonds (distance) C4'-P energy: -28.279 bonds (distance) P-C4' energy: -19.960 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -38.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -390.875948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.875948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.875948 (E_RNA) where: Base-Base interactions energy: -267.187 where: short stacking energy: -113.936 Base-Backbone interact. energy: -0.017 local terms energy: -123.671668 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -37.391 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: 390 Temperature: 1.000000 Total energy: -383.499616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.499616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.499616 (E_RNA) where: Base-Base interactions energy: -258.032 where: short stacking energy: -120.727 Base-Backbone interact. energy: 0.330 local terms energy: -125.797246 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -35.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -369.587277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.587277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.587277 (E_RNA) where: Base-Base interactions energy: -254.705 where: short stacking energy: -117.620 Base-Backbone interact. energy: -0.001 local terms energy: -114.880858 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -362.834471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.834471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.834471 (E_RNA) where: Base-Base interactions energy: -246.013 where: short stacking energy: -104.077 Base-Backbone interact. energy: -0.087 local terms energy: -116.734375 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -352.836370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.836370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.836370 (E_RNA) where: Base-Base interactions energy: -243.697 where: short stacking energy: -104.499 Base-Backbone interact. energy: -0.000 local terms energy: -109.138534 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -17.715 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -32.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -286.455572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.455572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.455572 (E_RNA) where: Base-Base interactions energy: -185.289 where: short stacking energy: -77.663 Base-Backbone interact. energy: 1.310 local terms energy: -102.476450 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -18.287 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -23.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -173.332259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.332259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.332259 (E_RNA) where: Base-Base interactions energy: -103.056 where: short stacking energy: -55.110 Base-Backbone interact. energy: -1.750 local terms energy: -68.526088 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -16.760 flat angles P-C4'-P energy: -5.087 tors. eta vs tors. theta energy: -2.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -115.038281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.038281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.038281 (E_RNA) where: Base-Base interactions energy: -40.930 where: short stacking energy: -35.661 Base-Backbone interact. energy: 0.449 local terms energy: -74.557822 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -0.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -106.715582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.715582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.715582 (E_RNA) where: Base-Base interactions energy: -44.144 where: short stacking energy: -34.092 Base-Backbone interact. energy: -1.652 local terms energy: -60.920038 where: bonds (distance) C4'-P energy: -12.151 bonds (distance) P-C4' energy: -18.989 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -0.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -402.226994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.226994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.226994 (E_RNA) where: Base-Base interactions energy: -269.598 where: short stacking energy: -125.057 Base-Backbone interact. energy: -0.063 local terms energy: -132.565591 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -37.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -387.617471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.617471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.617471 (E_RNA) where: Base-Base interactions energy: -260.067 where: short stacking energy: -114.408 Base-Backbone interact. energy: -0.011 local terms energy: -127.539912 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -36.834 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: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -381.551698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.551698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.551698 (E_RNA) where: Base-Base interactions energy: -264.137 where: short stacking energy: -122.391 Base-Backbone interact. energy: -0.002 local terms energy: -117.412816 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -23.463 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -18.674 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: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -365.560072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.560072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.560072 (E_RNA) where: Base-Base interactions energy: -245.823 where: short stacking energy: -112.467 Base-Backbone interact. energy: -0.292 local terms energy: -119.445194 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -20.418 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: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -335.301879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.301879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.301879 (E_RNA) where: Base-Base interactions energy: -223.435 where: short stacking energy: -105.624 Base-Backbone interact. energy: -0.166 local terms energy: -111.701119 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -26.459 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -358.766602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.766602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.766602 (E_RNA) where: Base-Base interactions energy: -252.289 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.285 local terms energy: -106.192832 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -29.445 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: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -281.850614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.850614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.850614 (E_RNA) where: Base-Base interactions energy: -185.169 where: short stacking energy: -88.289 Base-Backbone interact. energy: -0.316 local terms energy: -96.366294 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -24.900 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: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -177.140293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.140293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.140293 (E_RNA) where: Base-Base interactions energy: -105.234 where: short stacking energy: -57.804 Base-Backbone interact. energy: -0.529 local terms energy: -71.377164 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -16.072 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: -12.703 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: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -112.928649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.928649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.928649 (E_RNA) where: Base-Base interactions energy: -38.855 where: short stacking energy: -37.561 Base-Backbone interact. energy: -1.778 local terms energy: -72.295521 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -16.328 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: 0.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -105.615132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.615132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.615132 (E_RNA) where: Base-Base interactions energy: -39.545 where: short stacking energy: -38.036 Base-Backbone interact. energy: 0.392 local terms energy: -66.462226 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -10.188 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -387.254020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.254020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.254020 (E_RNA) where: Base-Base interactions energy: -267.125 where: short stacking energy: -114.818 Base-Backbone interact. energy: -0.351 local terms energy: -119.778242 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -28.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -387.332773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.332773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.332773 (E_RNA) where: Base-Base interactions energy: -265.560 where: short stacking energy: -122.697 Base-Backbone interact. energy: -0.034 local terms energy: -121.738495 where: bonds (distance) C4'-P energy: -16.236 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -36.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -381.472792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.472792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.472792 (E_RNA) where: Base-Base interactions energy: -258.902 where: short stacking energy: -114.977 Base-Backbone interact. energy: -0.024 local terms energy: -122.547207 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -19.834 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: 4, replica: 7 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -365.267307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.267307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.267307 (E_RNA) where: Base-Base interactions energy: -245.609 where: short stacking energy: -109.528 Base-Backbone interact. energy: -0.008 local terms energy: -119.650270 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -365.001871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.001871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.001871 (E_RNA) where: Base-Base interactions energy: -242.160 where: short stacking energy: -113.314 Base-Backbone interact. energy: -0.082 local terms energy: -122.760019 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -35.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -357.796680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.796680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.796680 (E_RNA) where: Base-Base interactions energy: -257.371 where: short stacking energy: -115.893 Base-Backbone interact. energy: -0.727 local terms energy: -99.699108 where: bonds (distance) C4'-P energy: -17.380 bonds (distance) P-C4' energy: -11.994 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -234.643619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.643619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.643619 (E_RNA) where: Base-Base interactions energy: -144.730 where: short stacking energy: -74.705 Base-Backbone interact. energy: -0.147 local terms energy: -89.767300 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -12.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -278.893650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.893650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.893650 (E_RNA) where: Base-Base interactions energy: -189.214 where: short stacking energy: -88.549 Base-Backbone interact. energy: -0.003 local terms energy: -89.676062 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -17.553 flat angles C4'-P-C4' energy: -21.666 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: -24.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -112.546705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.546705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.546705 (E_RNA) where: Base-Base interactions energy: -44.705 where: short stacking energy: -43.154 Base-Backbone interact. energy: -0.979 local terms energy: -66.862311 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -15.068 tors. eta vs tors. theta energy: 0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -119.727673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.727673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.727673 (E_RNA) where: Base-Base interactions energy: -38.162 where: short stacking energy: -33.794 Base-Backbone interact. energy: -0.880 local terms energy: -80.685610 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -9.575 tors. eta vs tors. theta energy: -1.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -382.185053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.185053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.185053 (E_RNA) where: Base-Base interactions energy: -260.084 where: short stacking energy: -113.275 Base-Backbone interact. energy: -0.066 local terms energy: -122.034709 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -32.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -383.850264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.850264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.850264 (E_RNA) where: Base-Base interactions energy: -254.137 where: short stacking energy: -118.566 Base-Backbone interact. energy: -0.155 local terms energy: -129.557933 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -34.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -377.725328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.725328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.725328 (E_RNA) where: Base-Base interactions energy: -258.300 where: short stacking energy: -111.989 Base-Backbone interact. energy: -0.671 local terms energy: -118.754804 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -36.556 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: 7 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -372.919710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.919710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.919710 (E_RNA) where: Base-Base interactions energy: -261.748 where: short stacking energy: -114.591 Base-Backbone interact. energy: -0.480 local terms energy: -110.691163 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -358.802969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.802969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.802969 (E_RNA) where: Base-Base interactions energy: -247.857 where: short stacking energy: -113.051 Base-Backbone interact. energy: -0.016 local terms energy: -110.929244 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -24.733 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -355.179008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.179008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.179008 (E_RNA) where: Base-Base interactions energy: -244.186 where: short stacking energy: -104.817 Base-Backbone interact. energy: -0.005 local terms energy: -110.988224 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -209.657258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.657258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.657258 (E_RNA) where: Base-Base interactions energy: -135.818 where: short stacking energy: -64.100 Base-Backbone interact. energy: 0.258 local terms energy: -74.097354 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -19.110 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -7.890 tors. eta vs tors. theta energy: -8.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -288.386217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.386217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.386217 (E_RNA) where: Base-Base interactions energy: -196.359 where: short stacking energy: -75.169 Base-Backbone interact. energy: -0.414 local terms energy: -91.613213 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -13.268 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -22.967 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: 6 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -106.798361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.798361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.798361 (E_RNA) where: Base-Base interactions energy: -44.210 where: short stacking energy: -34.559 Base-Backbone interact. energy: 0.130 local terms energy: -62.718348 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -14.087 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: 0.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -107.042528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.042528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.042528 (E_RNA) where: Base-Base interactions energy: -34.443 where: short stacking energy: -31.625 Base-Backbone interact. energy: -0.564 local terms energy: -72.035624 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -16.752 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: 2.803 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: 394 Temperature: 0.900000 Total energy: -386.164203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.164203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.164203 (E_RNA) where: Base-Base interactions energy: -266.851 where: short stacking energy: -119.670 Base-Backbone interact. energy: -0.030 local terms energy: -119.282603 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -35.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -389.746643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.746643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.746643 (E_RNA) where: Base-Base interactions energy: -265.431 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.003 local terms energy: -124.312410 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -35.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -378.994892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.994892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.994892 (E_RNA) where: Base-Base interactions energy: -253.632 where: short stacking energy: -114.316 Base-Backbone interact. energy: -0.308 local terms energy: -125.055255 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.546 tors. eta vs tors. theta energy: -35.775 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: 4, replica: 4 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -373.365047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.365047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.365047 (E_RNA) where: Base-Base interactions energy: -260.064 where: short stacking energy: -114.022 Base-Backbone interact. energy: -0.030 local terms energy: -113.270681 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -35.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -365.777409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.777409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.777409 (E_RNA) where: Base-Base interactions energy: -249.329 where: short stacking energy: -105.996 Base-Backbone interact. energy: -0.288 local terms energy: -116.160502 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -355.964382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.964382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.964382 (E_RNA) where: Base-Base interactions energy: -245.124 where: short stacking energy: -107.074 Base-Backbone interact. energy: -0.192 local terms energy: -110.647843 where: bonds (distance) C4'-P energy: -17.615 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -15.691 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: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -295.949042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.949042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.949042 (E_RNA) where: Base-Base interactions energy: -190.582 where: short stacking energy: -79.745 Base-Backbone interact. energy: -0.010 local terms energy: -105.356518 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -20.485 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -213.964117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.964117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.964117 (E_RNA) where: Base-Base interactions energy: -124.779 where: short stacking energy: -57.046 Base-Backbone interact. energy: -0.563 local terms energy: -88.621984 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: -10.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -112.300555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.300555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.300555 (E_RNA) where: Base-Base interactions energy: -41.656 where: short stacking energy: -37.920 Base-Backbone interact. energy: -0.482 local terms energy: -70.163166 where: bonds (distance) C4'-P energy: -15.905 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: 0.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -102.179149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.179149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.179149 (E_RNA) where: Base-Base interactions energy: -31.396 where: short stacking energy: -29.485 Base-Backbone interact. energy: -0.198 local terms energy: -70.585538 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -6.562 tors. eta vs tors. theta energy: -5.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -390.275885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.275885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.275885 (E_RNA) where: Base-Base interactions energy: -265.348 where: short stacking energy: -117.369 Base-Backbone interact. energy: -0.027 local terms energy: -124.901372 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -36.345 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: 395 Temperature: 0.950000 Total energy: -391.254912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.254912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.254912 (E_RNA) where: Base-Base interactions energy: -261.829 where: short stacking energy: -117.906 Base-Backbone interact. energy: -0.001 local terms energy: -129.424740 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -33.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -381.342687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.342687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.342687 (E_RNA) where: Base-Base interactions energy: -262.129 where: short stacking energy: -113.514 Base-Backbone interact. energy: -0.484 local terms energy: -118.730213 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -33.790 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: 4 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -366.405774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.405774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.405774 (E_RNA) where: Base-Base interactions energy: -255.176 where: short stacking energy: -113.110 Base-Backbone interact. energy: -0.432 local terms energy: -110.797820 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -13.802 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: 5, replica: 9 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -365.716854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.716854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.716854 (E_RNA) where: Base-Base interactions energy: -244.018 where: short stacking energy: -111.185 Base-Backbone interact. energy: -0.025 local terms energy: -121.673653 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -15.612 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: 6, replica: 10 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -358.334146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.334146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.334146 (E_RNA) where: Base-Base interactions energy: -238.387 where: short stacking energy: -102.685 Base-Backbone interact. energy: -0.051 local terms energy: -119.896224 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -31.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -247.090945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.090945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.090945 (E_RNA) where: Base-Base interactions energy: -163.916 where: short stacking energy: -66.650 Base-Backbone interact. energy: -1.136 local terms energy: -82.039270 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -16.001 flat angles C4'-P-C4' energy: -17.052 flat angles P-C4'-P energy: -13.149 tors. eta vs tors. theta energy: -15.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -229.007074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.007074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.007074 (E_RNA) where: Base-Base interactions energy: -147.220 where: short stacking energy: -58.110 Base-Backbone interact. energy: -0.367 local terms energy: -81.419650 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -19.027 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -12.813 tors. eta vs tors. theta energy: -12.415 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: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -117.260340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.260340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.260340 (E_RNA) where: Base-Base interactions energy: -48.000 where: short stacking energy: -32.271 Base-Backbone interact. energy: -1.125 local terms energy: -68.136105 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -7.635 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: 10, replica: 6 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -109.477578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.477578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.477578 (E_RNA) where: Base-Base interactions energy: -40.854 where: short stacking energy: -32.111 Base-Backbone interact. energy: -1.878 local terms energy: -66.744894 where: bonds (distance) C4'-P energy: -18.944 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -18.263 flat angles P-C4'-P energy: -13.159 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: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -392.724797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.724797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.724797 (E_RNA) where: Base-Base interactions energy: -273.572 where: short stacking energy: -123.610 Base-Backbone interact. energy: -0.620 local terms energy: -118.533380 where: bonds (distance) C4'-P energy: -17.952 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.045 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: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -392.555275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.555275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.555275 (E_RNA) where: Base-Base interactions energy: -261.625 where: short stacking energy: -121.694 Base-Backbone interact. energy: -1.164 local terms energy: -129.766236 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -25.586 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -38.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -382.944508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.944508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.944508 (E_RNA) where: Base-Base interactions energy: -265.882 where: short stacking energy: -119.036 Base-Backbone interact. energy: -0.061 local terms energy: -117.001249 where: bonds (distance) C4'-P energy: -20.894 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -15.234 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: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -356.281692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.281692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.281692 (E_RNA) where: Base-Base interactions energy: -240.731 where: short stacking energy: -104.655 Base-Backbone interact. energy: -0.302 local terms energy: -115.248551 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -12.640 tors. eta vs tors. theta energy: -29.494 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: 396 Temperature: 1.100000 Total energy: -380.378740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.378740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.378740 (E_RNA) where: Base-Base interactions energy: -253.554 where: short stacking energy: -112.006 Base-Backbone interact. energy: -1.820 local terms energy: -125.004185 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -25.791 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -16.427 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: 6, replica: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -364.421800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.421800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.421800 (E_RNA) where: Base-Base interactions energy: -254.878 where: short stacking energy: -110.416 Base-Backbone interact. energy: -0.217 local terms energy: -109.327150 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -17.795 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -253.270677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.270677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.270677 (E_RNA) where: Base-Base interactions energy: -165.380 where: short stacking energy: -64.891 Base-Backbone interact. energy: -0.834 local terms energy: -87.056249 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -6.937 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -233.086108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.086108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.086108 (E_RNA) where: Base-Base interactions energy: -146.074 where: short stacking energy: -69.966 Base-Backbone interact. energy: -0.800 local terms energy: -86.212636 where: bonds (distance) C4'-P energy: -15.198 bonds (distance) P-C4' energy: -21.342 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -15.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -121.300536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.300536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.300536 (E_RNA) where: Base-Base interactions energy: -51.920 where: short stacking energy: -40.500 Base-Backbone interact. energy: 0.226 local terms energy: -69.606541 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -10.605 tors. eta vs tors. theta energy: -0.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -105.873645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.873645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.873645 (E_RNA) where: Base-Base interactions energy: -39.609 where: short stacking energy: -29.127 Base-Backbone interact. energy: 1.027 local terms energy: -67.292028 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -15.179 flat angles P-C4'-P energy: -12.289 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: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -398.223221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.223221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.223221 (E_RNA) where: Base-Base interactions energy: -271.979 where: short stacking energy: -123.914 Base-Backbone interact. energy: -0.399 local terms energy: -125.844706 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -21.144 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: 397 Temperature: 0.950000 Total energy: -388.050906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.050906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.050906 (E_RNA) where: Base-Base interactions energy: -264.492 where: short stacking energy: -121.356 Base-Backbone interact. energy: -0.008 local terms energy: -123.550596 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -379.853693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.853693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.853693 (E_RNA) where: Base-Base interactions energy: -254.337 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.562 local terms energy: -124.955353 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -36.630 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: 4, replica: 10 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -377.671293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.671293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.671293 (E_RNA) where: Base-Base interactions energy: -261.669 where: short stacking energy: -113.332 Base-Backbone interact. energy: -0.004 local terms energy: -115.998636 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -12.211 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: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -360.718353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.718353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.718353 (E_RNA) where: Base-Base interactions energy: -254.620 where: short stacking energy: -113.224 Base-Backbone interact. energy: -0.178 local terms energy: -105.920107 where: bonds (distance) C4'-P energy: -11.710 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -35.114 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: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -346.993277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.993277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.993277 (E_RNA) where: Base-Base interactions energy: -234.408 where: short stacking energy: -108.547 Base-Backbone interact. energy: -1.158 local terms energy: -111.427668 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -24.158 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -29.418 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: 8 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -247.817843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.817843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.817843 (E_RNA) where: Base-Base interactions energy: -166.560 where: short stacking energy: -58.843 Base-Backbone interact. energy: 0.688 local terms energy: -81.945565 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -18.823 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -9.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -121.713338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.713338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.713338 (E_RNA) where: Base-Base interactions energy: -38.426 where: short stacking energy: -36.702 Base-Backbone interact. energy: -0.102 local terms energy: -83.184946 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -15.188 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -218.961645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.961645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.961645 (E_RNA) where: Base-Base interactions energy: -145.870 where: short stacking energy: -67.817 Base-Backbone interact. energy: 0.274 local terms energy: -73.365294 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -11.528 flat angles C4'-P-C4' energy: -16.466 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -11.077 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: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -124.323251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.323251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.323251 (E_RNA) where: Base-Base interactions energy: -47.534 where: short stacking energy: -45.488 Base-Backbone interact. energy: 1.064 local terms energy: -77.852685 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -6.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -390.622029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.622029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.622029 (E_RNA) where: Base-Base interactions energy: -267.314 where: short stacking energy: -119.137 Base-Backbone interact. energy: 0.060 local terms energy: -123.368787 where: bonds (distance) C4'-P energy: -24.747 bonds (distance) P-C4' energy: -18.601 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -393.645208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.645208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.645208 (E_RNA) where: Base-Base interactions energy: -262.647 where: short stacking energy: -113.019 Base-Backbone interact. energy: -0.004 local terms energy: -130.994737 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -36.031 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: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -372.045517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.045517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.045517 (E_RNA) where: Base-Base interactions energy: -258.314 where: short stacking energy: -113.620 Base-Backbone interact. energy: -0.124 local terms energy: -113.608250 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -17.316 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: 4, replica: 10 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -370.284168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.284168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.284168 (E_RNA) where: Base-Base interactions energy: -251.336 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.028 local terms energy: -118.919691 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -365.505852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.505852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.505852 (E_RNA) where: Base-Base interactions energy: -255.578 where: short stacking energy: -101.844 Base-Backbone interact. energy: 2.987 local terms energy: -112.914350 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -18.830 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -351.700755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.700755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.700755 (E_RNA) where: Base-Base interactions energy: -237.071 where: short stacking energy: -105.143 Base-Backbone interact. energy: -0.006 local terms energy: -114.624490 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -269.222325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.222325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.222325 (E_RNA) where: Base-Base interactions energy: -178.918 where: short stacking energy: -74.374 Base-Backbone interact. energy: 0.050 local terms energy: -90.354484 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -17.885 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -24.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -127.030442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.030442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.030442 (E_RNA) where: Base-Base interactions energy: -41.105 where: short stacking energy: -29.566 Base-Backbone interact. energy: -0.490 local terms energy: -85.435446 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -3.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -130.851361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.851361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.851361 (E_RNA) where: Base-Base interactions energy: -61.655 where: short stacking energy: -33.981 Base-Backbone interact. energy: -0.147 local terms energy: -69.049498 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -7.893 tors. eta vs tors. theta energy: -4.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -200.674151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.674151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.674151 (E_RNA) where: Base-Base interactions energy: -116.111 where: short stacking energy: -57.737 Base-Backbone interact. energy: -0.780 local terms energy: -83.783661 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -19.984 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -10.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -402.803604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.803604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.803604 (E_RNA) where: Base-Base interactions energy: -273.329 where: short stacking energy: -118.498 Base-Backbone interact. energy: -0.216 local terms energy: -129.258890 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -27.891 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -395.351223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.351223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.351223 (E_RNA) where: Base-Base interactions energy: -273.589 where: short stacking energy: -119.294 Base-Backbone interact. energy: -2.036 local terms energy: -119.726512 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -380.323536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.323536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.323536 (E_RNA) where: Base-Base interactions energy: -259.101 where: short stacking energy: -112.025 Base-Backbone interact. energy: -0.002 local terms energy: -121.221311 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -22.980 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -35.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -376.575491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.575491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.575491 (E_RNA) where: Base-Base interactions energy: -256.800 where: short stacking energy: -118.759 Base-Backbone interact. energy: -0.023 local terms energy: -119.753134 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -16.376 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: 5, replica: 9 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -373.289482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.289482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.289482 (E_RNA) where: Base-Base interactions energy: -259.887 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.124 local terms energy: -113.278931 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -16.293 tors. eta vs tors. theta energy: -30.508 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: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -369.483778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.483778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.483778 (E_RNA) where: Base-Base interactions energy: -249.217 where: short stacking energy: -111.821 Base-Backbone interact. energy: -0.306 local terms energy: -119.960997 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -266.718830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.718830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.718830 (E_RNA) where: Base-Base interactions energy: -159.539 where: short stacking energy: -65.563 Base-Backbone interact. energy: -0.020 local terms energy: -107.159888 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -20.998 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -21.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -111.297390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.297390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.297390 (E_RNA) where: Base-Base interactions energy: -41.363 where: short stacking energy: -34.442 Base-Backbone interact. energy: -0.241 local terms energy: -69.693536 where: bonds (distance) C4'-P energy: -16.595 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -14.032 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: 1.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -116.493716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.493716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.493716 (E_RNA) where: Base-Base interactions energy: -46.648 where: short stacking energy: -37.448 Base-Backbone interact. energy: -0.408 local terms energy: -69.437747 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: 0.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -155.689766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.689766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.689766 (E_RNA) where: Base-Base interactions energy: -82.239 where: short stacking energy: -49.706 Base-Backbone interact. energy: 0.145 local terms energy: -73.596481 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -8.008 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: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -396.195157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.195157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.195157 (E_RNA) where: Base-Base interactions energy: -265.334 where: short stacking energy: -119.649 Base-Backbone interact. energy: -0.034 local terms energy: -130.826749 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -38.546 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: 400 Temperature: 0.950000 Total energy: -386.604206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.604206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.604206 (E_RNA) where: Base-Base interactions energy: -261.238 where: short stacking energy: -117.149 Base-Backbone interact. energy: 0.078 local terms energy: -125.443982 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -38.310 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -376.063236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.063236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.063236 (E_RNA) where: Base-Base interactions energy: -251.126 where: short stacking energy: -115.920 Base-Backbone interact. energy: -0.200 local terms energy: -124.737729 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -368.685638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.685638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.685638 (E_RNA) where: Base-Base interactions energy: -247.667 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.010 local terms energy: -121.008185 where: bonds (distance) C4'-P energy: -22.884 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -18.476 tors. eta vs tors. theta energy: -34.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -362.757208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.757208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.757208 (E_RNA) where: Base-Base interactions energy: -241.178 where: short stacking energy: -109.259 Base-Backbone interact. energy: 0.528 local terms energy: -122.107253 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -30.885 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: 6, replica: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -349.321733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.321733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.321733 (E_RNA) where: Base-Base interactions energy: -241.002 where: short stacking energy: -99.888 Base-Backbone interact. energy: -0.002 local terms energy: -108.317932 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -14.658 flat angles C4'-P-C4' energy: -25.337 flat angles P-C4'-P energy: -13.900 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -300.739272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.739272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.739272 (E_RNA) where: Base-Base interactions energy: -205.404 where: short stacking energy: -83.318 Base-Backbone interact. energy: -1.135 local terms energy: -94.200826 where: bonds (distance) C4'-P energy: -11.169 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -25.980 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: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -112.788724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.788724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.788724 (E_RNA) where: Base-Base interactions energy: -42.981 where: short stacking energy: -42.639 Base-Backbone interact. energy: -0.522 local terms energy: -69.285606 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -1.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -108.662054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.662054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.662054 (E_RNA) where: Base-Base interactions energy: -46.374 where: short stacking energy: -16.947 Base-Backbone interact. energy: -0.708 local terms energy: -61.580018 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -15.855 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: 7.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -110.350501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.350501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.350501 (E_RNA) where: Base-Base interactions energy: -39.530 where: short stacking energy: -30.053 Base-Backbone interact. energy: -0.299 local terms energy: -70.521144 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -6.364 tors. eta vs tors. theta energy: -5.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -400.532746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.532746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.532746 (E_RNA) where: Base-Base interactions energy: -276.834 where: short stacking energy: -123.901 Base-Backbone interact. energy: -0.323 local terms energy: -123.375813 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -386.802504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.802504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.802504 (E_RNA) where: Base-Base interactions energy: -263.245 where: short stacking energy: -123.495 Base-Backbone interact. energy: -0.097 local terms energy: -123.460769 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -16.273 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -40.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -374.684328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.684328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.684328 (E_RNA) where: Base-Base interactions energy: -252.780 where: short stacking energy: -111.213 Base-Backbone interact. energy: -0.030 local terms energy: -121.874349 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -37.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -362.341574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.341574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.341574 (E_RNA) where: Base-Base interactions energy: -245.848 where: short stacking energy: -112.902 Base-Backbone interact. energy: -0.917 local terms energy: -115.576461 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -36.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -354.502145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.502145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.502145 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -107.656 Base-Backbone interact. energy: -0.285 local terms energy: -114.356913 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -31.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -316.644855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.644855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.644855 (E_RNA) where: Base-Base interactions energy: -214.942 where: short stacking energy: -76.492 Base-Backbone interact. energy: -0.683 local terms energy: -101.019907 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -23.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -318.866295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.866295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.866295 (E_RNA) where: Base-Base interactions energy: -216.551 where: short stacking energy: -88.967 Base-Backbone interact. energy: -0.104 local terms energy: -102.211930 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -154.236310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.236310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.236310 (E_RNA) where: Base-Base interactions energy: -81.265 where: short stacking energy: -46.285 Base-Backbone interact. energy: -0.105 local terms energy: -72.865884 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -10.015 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -100.790768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.790768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.790768 (E_RNA) where: Base-Base interactions energy: -31.683 where: short stacking energy: -29.636 Base-Backbone interact. energy: -0.232 local terms energy: -68.876418 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: 0.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -112.396634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.396634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.396634 (E_RNA) where: Base-Base interactions energy: -48.376 where: short stacking energy: -31.990 Base-Backbone interact. energy: -0.465 local terms energy: -63.555772 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -15.045 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -391.601112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.601112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.601112 (E_RNA) where: Base-Base interactions energy: -268.679 where: short stacking energy: -115.087 Base-Backbone interact. energy: -0.773 local terms energy: -122.149138 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -20.254 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -390.434122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.434122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.434122 (E_RNA) where: Base-Base interactions energy: -262.671 where: short stacking energy: -120.266 Base-Backbone interact. energy: -1.452 local terms energy: -126.311745 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -377.792110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.792110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.792110 (E_RNA) where: Base-Base interactions energy: -256.066 where: short stacking energy: -116.690 Base-Backbone interact. energy: -0.863 local terms energy: -120.862678 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -35.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -365.099457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.099457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.099457 (E_RNA) where: Base-Base interactions energy: -257.824 where: short stacking energy: -112.958 Base-Backbone interact. energy: -0.206 local terms energy: -107.069087 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -363.997451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.997451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.997451 (E_RNA) where: Base-Base interactions energy: -246.694 where: short stacking energy: -104.211 Base-Backbone interact. energy: -0.250 local terms energy: -117.053857 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -33.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -343.127061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.127061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.127061 (E_RNA) where: Base-Base interactions energy: -233.506 where: short stacking energy: -95.050 Base-Backbone interact. energy: -0.312 local terms energy: -109.309516 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -10.422 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -31.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -295.763359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.763359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.763359 (E_RNA) where: Base-Base interactions energy: -197.217 where: short stacking energy: -83.641 Base-Backbone interact. energy: -0.092 local terms energy: -98.454113 where: bonds (distance) C4'-P energy: -13.156 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: -27.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -109.633325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.633325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.633325 (E_RNA) where: Base-Base interactions energy: -42.732 where: short stacking energy: -29.399 Base-Backbone interact. energy: -1.289 local terms energy: -65.612357 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -11.287 tors. eta vs tors. theta energy: -0.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -120.263323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.263323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.263323 (E_RNA) where: Base-Base interactions energy: -52.625 where: short stacking energy: -45.093 Base-Backbone interact. energy: -0.434 local terms energy: -67.204015 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -9.648 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -6.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -102.989645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.989645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.989645 (E_RNA) where: Base-Base interactions energy: -36.625 where: short stacking energy: -36.625 Base-Backbone interact. energy: -0.132 local terms energy: -66.232388 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -14.227 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -2.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -387.408017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.408017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.408017 (E_RNA) where: Base-Base interactions energy: -260.655 where: short stacking energy: -114.326 Base-Backbone interact. energy: -0.348 local terms energy: -126.405636 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -19.678 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: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -387.115913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.115913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.115913 (E_RNA) where: Base-Base interactions energy: -258.800 where: short stacking energy: -111.858 Base-Backbone interact. energy: -0.634 local terms energy: -127.681954 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -35.555 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: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -379.654758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.654758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.654758 (E_RNA) where: Base-Base interactions energy: -262.649 where: short stacking energy: -115.170 Base-Backbone interact. energy: -0.190 local terms energy: -116.815006 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -18.541 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -340.381047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.381047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.381047 (E_RNA) where: Base-Base interactions energy: -231.338 where: short stacking energy: -98.218 Base-Backbone interact. energy: 0.637 local terms energy: -109.679690 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -359.013171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.013171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.013171 (E_RNA) where: Base-Base interactions energy: -242.828 where: short stacking energy: -104.337 Base-Backbone interact. energy: -0.185 local terms energy: -115.999606 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -21.287 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -329.418988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.418988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.418988 (E_RNA) where: Base-Base interactions energy: -218.191 where: short stacking energy: -91.378 Base-Backbone interact. energy: -0.670 local terms energy: -110.558092 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -29.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -297.648391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.648391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.648391 (E_RNA) where: Base-Base interactions energy: -191.473 where: short stacking energy: -83.264 Base-Backbone interact. energy: -0.060 local terms energy: -106.115491 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -25.814 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: 6 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -127.901623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.901623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.901623 (E_RNA) where: Base-Base interactions energy: -51.174 where: short stacking energy: -37.899 Base-Backbone interact. energy: -0.174 local terms energy: -76.553045 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -4.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -113.341874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.341874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.341874 (E_RNA) where: Base-Base interactions energy: -40.723 where: short stacking energy: -26.691 Base-Backbone interact. energy: -0.273 local terms energy: -72.345726 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: 1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -100.066592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.066592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.066592 (E_RNA) where: Base-Base interactions energy: -34.761 where: short stacking energy: -36.207 Base-Backbone interact. energy: 1.172 local terms energy: -66.477249 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -13.076 flat angles C4'-P-C4' energy: -14.864 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: 2.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -387.252995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.252995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.252995 (E_RNA) where: Base-Base interactions energy: -261.223 where: short stacking energy: -110.316 Base-Backbone interact. energy: -0.583 local terms energy: -125.447001 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -37.058 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: 7 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -385.452404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.452404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.452404 (E_RNA) where: Base-Base interactions energy: -263.530 where: short stacking energy: -106.452 Base-Backbone interact. energy: -0.218 local terms energy: -121.704137 where: bonds (distance) C4'-P energy: -24.384 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -31.801 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -379.339873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.339873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.339873 (E_RNA) where: Base-Base interactions energy: -256.147 where: short stacking energy: -115.406 Base-Backbone interact. energy: -0.265 local terms energy: -122.927754 where: bonds (distance) C4'-P energy: -25.682 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -34.068 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: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -367.814875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.814875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.814875 (E_RNA) where: Base-Base interactions energy: -246.291 where: short stacking energy: -107.430 Base-Backbone interact. energy: -1.188 local terms energy: -120.335225 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -20.138 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: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -336.227168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.227168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.227168 (E_RNA) where: Base-Base interactions energy: -233.326 where: short stacking energy: -95.095 Base-Backbone interact. energy: -0.367 local terms energy: -102.534853 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -355.140460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.140460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.140460 (E_RNA) where: Base-Base interactions energy: -239.002 where: short stacking energy: -108.709 Base-Backbone interact. energy: -0.233 local terms energy: -115.905532 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -21.863 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -14.915 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: 7, replica: 9 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -301.102097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.102097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.102097 (E_RNA) where: Base-Base interactions energy: -201.168 where: short stacking energy: -88.127 Base-Backbone interact. energy: -0.078 local terms energy: -99.856065 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -16.828 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -26.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -118.805214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.805214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.805214 (E_RNA) where: Base-Base interactions energy: -58.326 where: short stacking energy: -27.939 Base-Backbone interact. energy: -0.374 local terms energy: -60.105796 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -14.653 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: 2.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -114.617445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.617445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.617445 (E_RNA) where: Base-Base interactions energy: -38.711 where: short stacking energy: -33.616 Base-Backbone interact. energy: -0.194 local terms energy: -75.712083 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -7.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -102.080014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.080014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.080014 (E_RNA) where: Base-Base interactions energy: -38.233 where: short stacking energy: -32.116 Base-Backbone interact. energy: 1.321 local terms energy: -65.167707 where: bonds (distance) C4'-P energy: -11.196 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -15.275 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -3.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -391.485688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.485688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.485688 (E_RNA) where: Base-Base interactions energy: -264.068 where: short stacking energy: -121.791 Base-Backbone interact. energy: -0.003 local terms energy: -127.414679 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -35.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -383.662562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.662562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.662562 (E_RNA) where: Base-Base interactions energy: -260.296 where: short stacking energy: -120.858 Base-Backbone interact. energy: -0.108 local terms energy: -123.259062 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -25.279 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -35.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -363.569857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.569857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.569857 (E_RNA) where: Base-Base interactions energy: -247.299 where: short stacking energy: -106.467 Base-Backbone interact. energy: -1.213 local terms energy: -115.057949 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -368.110122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.110122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.110122 (E_RNA) where: Base-Base interactions energy: -256.350 where: short stacking energy: -107.154 Base-Backbone interact. energy: -0.339 local terms energy: -111.420282 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -18.693 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -13.776 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -325.440429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.440429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.440429 (E_RNA) where: Base-Base interactions energy: -216.174 where: short stacking energy: -82.992 Base-Backbone interact. energy: -0.580 local terms energy: -108.687258 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -22.019 flat angles C4'-P-C4' energy: -22.626 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -370.092269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.092269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.092269 (E_RNA) where: Base-Base interactions energy: -254.877 where: short stacking energy: -114.275 Base-Backbone interact. energy: -0.194 local terms energy: -115.021174 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -24.646 flat angles P-C4'-P energy: -12.750 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: 7, replica: 9 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -334.585691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.585691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.585691 (E_RNA) where: Base-Base interactions energy: -219.832 where: short stacking energy: -94.743 Base-Backbone interact. energy: 2.263 local terms energy: -117.016888 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -26.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -163.653683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.653683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.653683 (E_RNA) where: Base-Base interactions energy: -100.178 where: short stacking energy: -49.512 Base-Backbone interact. energy: 0.389 local terms energy: -63.864986 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -3.674 tors. eta vs tors. theta energy: -7.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -111.701603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.701603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.701603 (E_RNA) where: Base-Base interactions energy: -42.069 where: short stacking energy: -40.367 Base-Backbone interact. energy: -0.884 local terms energy: -68.748790 where: bonds (distance) C4'-P energy: -16.846 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -12.292 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -110.948567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.948567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.948567 (E_RNA) where: Base-Base interactions energy: -45.595 where: short stacking energy: -27.158 Base-Backbone interact. energy: -0.465 local terms energy: -64.887651 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -10.111 flat angles P-C4'-P energy: -10.250 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: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -394.804144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.804144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.804144 (E_RNA) where: Base-Base interactions energy: -271.377 where: short stacking energy: -125.921 Base-Backbone interact. energy: -0.002 local terms energy: -123.425572 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -39.426 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: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -393.362221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.362221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.362221 (E_RNA) where: Base-Base interactions energy: -271.003 where: short stacking energy: -120.781 Base-Backbone interact. energy: -0.001 local terms energy: -122.357803 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -19.996 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -383.364432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.364432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.364432 (E_RNA) where: Base-Base interactions energy: -253.410 where: short stacking energy: -112.936 Base-Backbone interact. energy: -0.243 local terms energy: -129.712021 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -37.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -379.593465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.593465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.593465 (E_RNA) where: Base-Base interactions energy: -254.850 where: short stacking energy: -116.686 Base-Backbone interact. energy: -0.610 local terms energy: -124.132955 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -25.838 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -359.545210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.545210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.545210 (E_RNA) where: Base-Base interactions energy: -244.086 where: short stacking energy: -109.039 Base-Backbone interact. energy: -0.121 local terms energy: -115.338102 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -15.380 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: 6, replica: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -323.991479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.991479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.991479 (E_RNA) where: Base-Base interactions energy: -221.203 where: short stacking energy: -92.636 Base-Backbone interact. energy: -0.276 local terms energy: -102.512341 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.402 flat angles C4'-P-C4' energy: -20.479 flat angles P-C4'-P energy: -18.045 tors. eta vs tors. theta energy: -23.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -357.465666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.465666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.465666 (E_RNA) where: Base-Base interactions energy: -242.718 where: short stacking energy: -109.414 Base-Backbone interact. energy: 0.729 local terms energy: -115.476916 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -30.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -177.801676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.801676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.801676 (E_RNA) where: Base-Base interactions energy: -108.115 where: short stacking energy: -57.372 Base-Backbone interact. energy: -0.214 local terms energy: -69.472666 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -11.195 flat angles P-C4'-P energy: -9.973 tors. eta vs tors. theta energy: -7.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -112.222685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.222685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.222685 (E_RNA) where: Base-Base interactions energy: -35.392 where: short stacking energy: -34.059 Base-Backbone interact. energy: -1.159 local terms energy: -75.671439 where: bonds (distance) C4'-P energy: -26.565 bonds (distance) P-C4' energy: -15.049 flat angles C4'-P-C4' energy: -17.744 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -9.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -107.343761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.343761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.343761 (E_RNA) where: Base-Base interactions energy: -37.449 where: short stacking energy: -37.549 Base-Backbone interact. energy: -0.191 local terms energy: -69.704572 where: bonds (distance) C4'-P energy: -20.853 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -0.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -396.432013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.432013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.432013 (E_RNA) where: Base-Base interactions energy: -270.235 where: short stacking energy: -122.809 Base-Backbone interact. energy: -0.002 local terms energy: -126.194722 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -37.113 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: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -379.169792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.169792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.169792 (E_RNA) where: Base-Base interactions energy: -261.141 where: short stacking energy: -118.616 Base-Backbone interact. energy: -0.072 local terms energy: -117.956220 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -383.826309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.826309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.826309 (E_RNA) where: Base-Base interactions energy: -265.067 where: short stacking energy: -119.787 Base-Backbone interact. energy: -0.037 local terms energy: -118.721792 where: bonds (distance) C4'-P energy: -15.719 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -364.276623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.276623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.276623 (E_RNA) where: Base-Base interactions energy: -241.001 where: short stacking energy: -106.418 Base-Backbone interact. energy: -0.048 local terms energy: -123.227809 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -16.670 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -362.712827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.712827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.712827 (E_RNA) where: Base-Base interactions energy: -241.668 where: short stacking energy: -100.529 Base-Backbone interact. energy: -1.124 local terms energy: -119.920321 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -18.396 tors. eta vs tors. theta energy: -30.550 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: 6, replica: 9 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -320.428807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.428807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.428807 (E_RNA) where: Base-Base interactions energy: -214.463 where: short stacking energy: -92.864 Base-Backbone interact. energy: -0.590 local terms energy: -105.376689 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: -27.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -320.071944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.071944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.071944 (E_RNA) where: Base-Base interactions energy: -216.914 where: short stacking energy: -92.607 Base-Backbone interact. energy: -0.554 local terms energy: -102.603930 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: -28.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -192.290228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.290228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.290228 (E_RNA) where: Base-Base interactions energy: -104.012 where: short stacking energy: -59.114 Base-Backbone interact. energy: -0.237 local terms energy: -88.041084 where: bonds (distance) C4'-P energy: -14.406 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -14.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -118.065296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.065296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.065296 (E_RNA) where: Base-Base interactions energy: -45.844 where: short stacking energy: -44.592 Base-Backbone interact. energy: -0.084 local terms energy: -72.137098 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -3.759 tors. eta vs tors. theta energy: -6.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -108.250077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.250077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.250077 (E_RNA) where: Base-Base interactions energy: -46.079 where: short stacking energy: -31.180 Base-Backbone interact. energy: -0.450 local terms energy: -61.721065 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -23.220 flat angles C4'-P-C4' energy: -11.043 flat angles P-C4'-P energy: -7.050 tors. eta vs tors. theta energy: 5.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -396.809528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.809528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.809528 (E_RNA) where: Base-Base interactions energy: -261.096 where: short stacking energy: -115.403 Base-Backbone interact. energy: -0.002 local terms energy: -135.710640 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -28.679 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -22.245 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: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -387.976526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.976526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.976526 (E_RNA) where: Base-Base interactions energy: -267.201 where: short stacking energy: -125.039 Base-Backbone interact. energy: -0.191 local terms energy: -120.584379 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -375.865229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.865229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.865229 (E_RNA) where: Base-Base interactions energy: -258.857 where: short stacking energy: -113.680 Base-Backbone interact. energy: -0.149 local terms energy: -116.859307 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -374.631447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.631447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.631447 (E_RNA) where: Base-Base interactions energy: -254.522 where: short stacking energy: -112.310 Base-Backbone interact. energy: -0.099 local terms energy: -120.010779 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -362.683031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.683031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.683031 (E_RNA) where: Base-Base interactions energy: -244.051 where: short stacking energy: -100.254 Base-Backbone interact. energy: -0.402 local terms energy: -118.230051 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -354.772361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.772361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.772361 (E_RNA) where: Base-Base interactions energy: -241.001 where: short stacking energy: -110.383 Base-Backbone interact. energy: -0.003 local terms energy: -113.768787 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -308.917274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.917274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.917274 (E_RNA) where: Base-Base interactions energy: -203.802 where: short stacking energy: -81.770 Base-Backbone interact. energy: -0.528 local terms energy: -104.587694 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -12.534 tors. eta vs tors. theta energy: -30.110 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: 6 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -214.228201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.228201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.228201 (E_RNA) where: Base-Base interactions energy: -132.324 where: short stacking energy: -63.707 Base-Backbone interact. energy: -0.224 local terms energy: -81.679828 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -15.468 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -11.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -113.709494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.709494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.709494 (E_RNA) where: Base-Base interactions energy: -38.454 where: short stacking energy: -27.417 Base-Backbone interact. energy: -1.152 local terms energy: -74.103242 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -4.084 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: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -95.617854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.617854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.617854 (E_RNA) where: Base-Base interactions energy: -36.215 where: short stacking energy: -29.280 Base-Backbone interact. energy: -0.658 local terms energy: -58.744218 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -2.171 tors. eta vs tors. theta energy: 6.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -396.313718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.313718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.313718 (E_RNA) where: Base-Base interactions energy: -266.907 where: short stacking energy: -122.682 Base-Backbone interact. energy: -0.002 local terms energy: -129.404552 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -382.763356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.763356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.763356 (E_RNA) where: Base-Base interactions energy: -261.099 where: short stacking energy: -125.678 Base-Backbone interact. energy: -0.026 local terms energy: -121.638933 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -15.506 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: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -387.089206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.089206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.089206 (E_RNA) where: Base-Base interactions energy: -252.979 where: short stacking energy: -115.028 Base-Backbone interact. energy: -0.001 local terms energy: -134.108756 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -20.186 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: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -366.763831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.763831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.763831 (E_RNA) where: Base-Base interactions energy: -249.027 where: short stacking energy: -101.473 Base-Backbone interact. energy: -0.896 local terms energy: -116.840517 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -32.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -356.083648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.083648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.083648 (E_RNA) where: Base-Base interactions energy: -242.498 where: short stacking energy: -114.126 Base-Backbone interact. energy: -0.007 local terms energy: -113.578494 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -15.309 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: 409 Temperature: 1.150000 Total energy: -355.464723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.464723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.464723 (E_RNA) where: Base-Base interactions energy: -243.277 where: short stacking energy: -110.328 Base-Backbone interact. energy: -0.061 local terms energy: -112.126338 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -304.116460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.116460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.116460 (E_RNA) where: Base-Base interactions energy: -206.494 where: short stacking energy: -79.275 Base-Backbone interact. energy: -0.993 local terms energy: -96.629701 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -20.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -113.919583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.919583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.919583 (E_RNA) where: Base-Base interactions energy: -47.679 where: short stacking energy: -39.756 Base-Backbone interact. energy: -0.841 local terms energy: -65.399764 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -12.791 flat angles P-C4'-P energy: -7.854 tors. eta vs tors. theta energy: -5.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -178.615990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.615990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.615990 (E_RNA) where: Base-Base interactions energy: -112.102 where: short stacking energy: -50.481 Base-Backbone interact. energy: -0.457 local terms energy: -66.057244 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -17.554 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: -5.691 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: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -103.432428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.432428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.432428 (E_RNA) where: Base-Base interactions energy: -35.245 where: short stacking energy: -19.405 Base-Backbone interact. energy: 0.711 local terms energy: -68.898417 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: 2.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -391.606722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.606722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.606722 (E_RNA) where: Base-Base interactions energy: -263.626 where: short stacking energy: -112.572 Base-Backbone interact. energy: -0.001 local terms energy: -127.979385 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -24.961 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -19.762 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: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -387.464618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.464618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.464618 (E_RNA) where: Base-Base interactions energy: -260.869 where: short stacking energy: -117.865 Base-Backbone interact. energy: -0.001 local terms energy: -126.594873 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -15.724 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: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -375.247528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.247528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.247528 (E_RNA) where: Base-Base interactions energy: -253.356 where: short stacking energy: -122.196 Base-Backbone interact. energy: -0.579 local terms energy: -121.311846 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -22.961 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -362.365530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.365530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.365530 (E_RNA) where: Base-Base interactions energy: -244.375 where: short stacking energy: -102.649 Base-Backbone interact. energy: -0.556 local terms energy: -117.434727 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -359.282135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.282135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.282135 (E_RNA) where: Base-Base interactions energy: -236.915 where: short stacking energy: -103.691 Base-Backbone interact. energy: -0.199 local terms energy: -122.168180 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -29.130 flat angles P-C4'-P energy: -16.684 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: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -351.361184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.361184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.361184 (E_RNA) where: Base-Base interactions energy: -238.855 where: short stacking energy: -105.217 Base-Backbone interact. energy: -0.706 local terms energy: -111.799772 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -18.037 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -30.501 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: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -318.388486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.388486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.388486 (E_RNA) where: Base-Base interactions energy: -215.032 where: short stacking energy: -87.359 Base-Backbone interact. energy: 1.779 local terms energy: -105.134879 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -113.852973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.852973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.852973 (E_RNA) where: Base-Base interactions energy: -39.481 where: short stacking energy: -34.266 Base-Backbone interact. energy: -0.289 local terms energy: -74.083091 where: bonds (distance) C4'-P energy: -13.624 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -17.699 flat angles P-C4'-P energy: -18.603 tors. eta vs tors. theta energy: -0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -182.514912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.514912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.514912 (E_RNA) where: Base-Base interactions energy: -104.931 where: short stacking energy: -57.416 Base-Backbone interact. energy: 1.417 local terms energy: -79.000443 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -19.618 flat angles P-C4'-P energy: -9.766 tors. eta vs tors. theta energy: -14.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -123.713846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.713846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.713846 (E_RNA) where: Base-Base interactions energy: -52.847 where: short stacking energy: -40.435 Base-Backbone interact. energy: -0.125 local terms energy: -70.742038 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -10.392 tors. eta vs tors. theta energy: -0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -388.358545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.358545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.358545 (E_RNA) where: Base-Base interactions energy: -262.143 where: short stacking energy: -117.973 Base-Backbone interact. energy: -0.003 local terms energy: -126.213346 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -27.752 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -379.659722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.659722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.659722 (E_RNA) where: Base-Base interactions energy: -259.941 where: short stacking energy: -121.214 Base-Backbone interact. energy: -1.591 local terms energy: -118.127647 where: bonds (distance) C4'-P energy: -19.557 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -18.283 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: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -370.065642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.065642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.065642 (E_RNA) where: Base-Base interactions energy: -255.790 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.213 local terms energy: -114.062926 where: bonds (distance) C4'-P energy: -13.209 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -36.871 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: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -370.067229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.067229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.067229 (E_RNA) where: Base-Base interactions energy: -258.173 where: short stacking energy: -104.612 Base-Backbone interact. energy: -0.083 local terms energy: -111.811675 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -354.854005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.854005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.854005 (E_RNA) where: Base-Base interactions energy: -244.009 where: short stacking energy: -108.945 Base-Backbone interact. energy: -0.143 local terms energy: -110.702120 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -14.849 tors. eta vs tors. theta energy: -31.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -346.895889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.895889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.895889 (E_RNA) where: Base-Base interactions energy: -239.885 where: short stacking energy: -99.314 Base-Backbone interact. energy: -0.098 local terms energy: -106.912212 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -296.162838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.162838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.162838 (E_RNA) where: Base-Base interactions energy: -199.266 where: short stacking energy: -81.787 Base-Backbone interact. energy: -0.128 local terms energy: -96.768307 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -20.136 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: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -197.553394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.553394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.553394 (E_RNA) where: Base-Base interactions energy: -109.311 where: short stacking energy: -50.996 Base-Backbone interact. energy: -0.272 local terms energy: -87.971287 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -25.309 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -11.330 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: 411 Temperature: 1.300000 Total energy: -131.366104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.366104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.366104 (E_RNA) where: Base-Base interactions energy: -58.255 where: short stacking energy: -32.479 Base-Backbone interact. energy: 0.904 local terms energy: -74.014626 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -17.549 flat angles P-C4'-P energy: -9.323 tors. eta vs tors. theta energy: -1.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -118.990370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.990370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.990370 (E_RNA) where: Base-Base interactions energy: -40.115 where: short stacking energy: -40.115 Base-Backbone interact. energy: 0.027 local terms energy: -78.902159 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -16.796 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -5.316 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: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -392.611006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.611006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.611006 (E_RNA) where: Base-Base interactions energy: -268.075 where: short stacking energy: -123.556 Base-Backbone interact. energy: -0.009 local terms energy: -124.527100 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -384.131514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.131514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.131514 (E_RNA) where: Base-Base interactions energy: -271.486 where: short stacking energy: -115.109 Base-Backbone interact. energy: -0.983 local terms energy: -111.661981 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -32.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -377.212752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.212752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.212752 (E_RNA) where: Base-Base interactions energy: -253.524 where: short stacking energy: -118.315 Base-Backbone interact. energy: -0.037 local terms energy: -123.651853 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -33.335 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: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -365.414354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.414354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.414354 (E_RNA) where: Base-Base interactions energy: -255.675 where: short stacking energy: -111.195 Base-Backbone interact. energy: -0.095 local terms energy: -109.644222 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -29.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -361.945477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.945477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.945477 (E_RNA) where: Base-Base interactions energy: -240.704 where: short stacking energy: -100.028 Base-Backbone interact. energy: -0.348 local terms energy: -120.893330 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -30.568 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: 6, replica: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -359.819450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.819450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.819450 (E_RNA) where: Base-Base interactions energy: -235.389 where: short stacking energy: -106.101 Base-Backbone interact. energy: -0.001 local terms energy: -124.429608 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -18.125 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: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -328.824500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.824500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.824500 (E_RNA) where: Base-Base interactions energy: -216.683 where: short stacking energy: -92.534 Base-Backbone interact. energy: 0.326 local terms energy: -112.467491 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -14.501 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: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -184.396553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.396553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.396553 (E_RNA) where: Base-Base interactions energy: -109.330 where: short stacking energy: -58.038 Base-Backbone interact. energy: 2.187 local terms energy: -77.253147 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -9.251 flat angles P-C4'-P energy: -7.884 tors. eta vs tors. theta energy: -12.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -124.858950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.858950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.858950 (E_RNA) where: Base-Base interactions energy: -52.744 where: short stacking energy: -44.857 Base-Backbone interact. energy: -0.710 local terms energy: -71.405807 where: bonds (distance) C4'-P energy: -16.410 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -16.292 flat angles P-C4'-P energy: -13.846 tors. eta vs tors. theta energy: -3.621 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: 412 Temperature: 1.350000 Total energy: -107.630737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.630737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.630737 (E_RNA) where: Base-Base interactions energy: -29.983 where: short stacking energy: -27.788 Base-Backbone interact. energy: -0.242 local terms energy: -77.406061 where: bonds (distance) C4'-P energy: -16.896 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: 0.670 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: 413 Temperature: 0.900000 Total energy: -395.047782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.047782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.047782 (E_RNA) where: Base-Base interactions energy: -266.809 where: short stacking energy: -118.921 Base-Backbone interact. energy: -0.156 local terms energy: -128.082748 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -386.417415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.417415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.417415 (E_RNA) where: Base-Base interactions energy: -258.978 where: short stacking energy: -115.149 Base-Backbone interact. energy: -0.435 local terms energy: -127.003838 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -25.864 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -39.808 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -376.482428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.482428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.482428 (E_RNA) where: Base-Base interactions energy: -258.921 where: short stacking energy: -108.565 Base-Backbone interact. energy: -0.495 local terms energy: -117.066007 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -35.751 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: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -372.842479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.842479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.842479 (E_RNA) where: Base-Base interactions energy: -256.576 where: short stacking energy: -109.332 Base-Backbone interact. energy: -1.003 local terms energy: -115.264063 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -16.570 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -362.487605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.487605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.487605 (E_RNA) where: Base-Base interactions energy: -256.693 where: short stacking energy: -113.614 Base-Backbone interact. energy: -0.049 local terms energy: -105.745845 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -13.052 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -309.139895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.139895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.139895 (E_RNA) where: Base-Base interactions energy: -212.442 where: short stacking energy: -93.400 Base-Backbone interact. energy: 2.654 local terms energy: -99.351830 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -24.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -350.362111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.362111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.362111 (E_RNA) where: Base-Base interactions energy: -250.090 where: short stacking energy: -115.730 Base-Backbone interact. energy: -0.159 local terms energy: -100.113034 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -16.127 flat angles C4'-P-C4' energy: -19.539 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -36.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -191.649590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.649590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.649590 (E_RNA) where: Base-Base interactions energy: -104.491 where: short stacking energy: -59.985 Base-Backbone interact. energy: -1.476 local terms energy: -85.682085 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -13.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -117.995453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.995453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.995453 (E_RNA) where: Base-Base interactions energy: -41.460 where: short stacking energy: -26.792 Base-Backbone interact. energy: 0.060 local terms energy: -76.596223 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -18.483 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -1.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -99.150560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.150560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.150560 (E_RNA) where: Base-Base interactions energy: -36.975 where: short stacking energy: -32.179 Base-Backbone interact. energy: -1.774 local terms energy: -60.402052 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -9.504 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -4.475 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: 414 Temperature: 0.900000 Total energy: -387.198221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.198221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.198221 (E_RNA) where: Base-Base interactions energy: -262.228 where: short stacking energy: -122.011 Base-Backbone interact. energy: -0.031 local terms energy: -124.938721 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -385.143126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.143126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.143126 (E_RNA) where: Base-Base interactions energy: -267.092 where: short stacking energy: -111.433 Base-Backbone interact. energy: -0.003 local terms energy: -118.048769 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -36.776 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: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -379.118296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.118296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.118296 (E_RNA) where: Base-Base interactions energy: -262.372 where: short stacking energy: -111.202 Base-Backbone interact. energy: -0.078 local terms energy: -116.668050 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -377.397154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.397154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.397154 (E_RNA) where: Base-Base interactions energy: -262.728 where: short stacking energy: -120.696 Base-Backbone interact. energy: -0.369 local terms energy: -114.300675 where: bonds (distance) C4'-P energy: -8.832 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -361.607945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.607945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.607945 (E_RNA) where: Base-Base interactions energy: -242.264 where: short stacking energy: -106.798 Base-Backbone interact. energy: -0.002 local terms energy: -119.342007 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -35.316 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: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -318.888507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.888507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.888507 (E_RNA) where: Base-Base interactions energy: -222.082 where: short stacking energy: -79.854 Base-Backbone interact. energy: -0.237 local terms energy: -96.569437 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -15.400 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -13.274 tors. eta vs tors. theta energy: -26.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -352.745955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.745955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.745955 (E_RNA) where: Base-Base interactions energy: -240.414 where: short stacking energy: -112.178 Base-Backbone interact. energy: -0.604 local terms energy: -111.728199 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -17.388 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: 8, replica: 6 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -185.278936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.278936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.278936 (E_RNA) where: Base-Base interactions energy: -107.583 where: short stacking energy: -53.897 Base-Backbone interact. energy: -0.372 local terms energy: -77.323972 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -7.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -117.534893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.534893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.534893 (E_RNA) where: Base-Base interactions energy: -47.333 where: short stacking energy: -46.202 Base-Backbone interact. energy: 1.151 local terms energy: -71.352753 where: bonds (distance) C4'-P energy: -13.991 bonds (distance) P-C4' energy: -15.523 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -6.922 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: 414 Temperature: 1.350000 Total energy: -114.480691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.480691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.480691 (E_RNA) where: Base-Base interactions energy: -43.876 where: short stacking energy: -43.025 Base-Backbone interact. energy: 2.659 local terms energy: -73.264255 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -399.029083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.029083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.029083 (E_RNA) where: Base-Base interactions energy: -271.841 where: short stacking energy: -126.601 Base-Backbone interact. energy: -0.168 local terms energy: -127.020478 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -39.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -388.512392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.512392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.512392 (E_RNA) where: Base-Base interactions energy: -260.124 where: short stacking energy: -121.763 Base-Backbone interact. energy: -0.001 local terms energy: -128.387277 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -38.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -382.057706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.057706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.057706 (E_RNA) where: Base-Base interactions energy: -270.348 where: short stacking energy: -117.682 Base-Backbone interact. energy: -0.544 local terms energy: -111.164969 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -33.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -376.185132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.185132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.185132 (E_RNA) where: Base-Base interactions energy: -261.706 where: short stacking energy: -119.180 Base-Backbone interact. energy: -0.006 local terms energy: -114.473460 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -359.145194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.145194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.145194 (E_RNA) where: Base-Base interactions energy: -247.821 where: short stacking energy: -112.714 Base-Backbone interact. energy: -0.252 local terms energy: -111.072432 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -349.131282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.131282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.131282 (E_RNA) where: Base-Base interactions energy: -237.073 where: short stacking energy: -112.441 Base-Backbone interact. energy: -0.052 local terms energy: -112.006164 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -34.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -325.525167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.525167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.525167 (E_RNA) where: Base-Base interactions energy: -218.599 where: short stacking energy: -91.524 Base-Backbone interact. energy: -1.411 local terms energy: -105.515568 where: bonds (distance) C4'-P energy: -15.220 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -31.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -182.177145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.177145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.177145 (E_RNA) where: Base-Base interactions energy: -100.517 where: short stacking energy: -55.652 Base-Backbone interact. energy: -0.245 local terms energy: -81.414923 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -7.969 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: 1 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -121.855951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.855951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.855951 (E_RNA) where: Base-Base interactions energy: -42.543 where: short stacking energy: -42.543 Base-Backbone interact. energy: -0.429 local terms energy: -78.883464 where: bonds (distance) C4'-P energy: -14.958 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -7.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -117.246300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.246300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.246300 (E_RNA) where: Base-Base interactions energy: -45.824 where: short stacking energy: -43.574 Base-Backbone interact. energy: -0.279 local terms energy: -71.142879 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -391.662199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.662199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.662199 (E_RNA) where: Base-Base interactions energy: -268.841 where: short stacking energy: -118.405 Base-Backbone interact. energy: -2.051 local terms energy: -120.770801 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -386.994992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.994992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.994992 (E_RNA) where: Base-Base interactions energy: -260.167 where: short stacking energy: -117.498 Base-Backbone interact. energy: -0.309 local terms energy: -126.518942 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -370.189626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.189626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.189626 (E_RNA) where: Base-Base interactions energy: -246.953 where: short stacking energy: -116.020 Base-Backbone interact. energy: -0.013 local terms energy: -123.223364 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -17.604 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: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -365.312564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.312564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.312564 (E_RNA) where: Base-Base interactions energy: -253.607 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.044 local terms energy: -111.661024 where: bonds (distance) C4'-P energy: -13.911 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -19.141 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: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -362.676060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.676060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.676060 (E_RNA) where: Base-Base interactions energy: -253.946 where: short stacking energy: -108.193 Base-Backbone interact. energy: -0.382 local terms energy: -108.348112 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -23.064 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -349.350812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.350812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.350812 (E_RNA) where: Base-Base interactions energy: -242.576 where: short stacking energy: -105.204 Base-Backbone interact. energy: -0.100 local terms energy: -106.674378 where: bonds (distance) C4'-P energy: -18.447 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -22.527 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -31.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -316.806115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.806115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.806115 (E_RNA) where: Base-Base interactions energy: -212.196 where: short stacking energy: -76.878 Base-Backbone interact. energy: -1.216 local terms energy: -103.393623 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -14.351 tors. eta vs tors. theta energy: -24.404 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: 6 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -198.770609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.770609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.770609 (E_RNA) where: Base-Base interactions energy: -107.991 where: short stacking energy: -55.167 Base-Backbone interact. energy: -0.313 local terms energy: -90.466678 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -18.628 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -14.441 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: 416 Temperature: 1.300000 Total energy: -132.161469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.161469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.161469 (E_RNA) where: Base-Base interactions energy: -65.320 where: short stacking energy: -41.997 Base-Backbone interact. energy: -0.130 local terms energy: -66.711491 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -10.258 flat angles P-C4'-P energy: -10.298 tors. eta vs tors. theta energy: -3.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -108.558940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.558940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.558940 (E_RNA) where: Base-Base interactions energy: -36.391 where: short stacking energy: -32.718 Base-Backbone interact. energy: -0.218 local terms energy: -71.949842 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -17.243 flat angles P-C4'-P energy: -10.453 tors. eta vs tors. theta energy: -2.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -391.920197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.920197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.920197 (E_RNA) where: Base-Base interactions energy: -271.028 where: short stacking energy: -121.900 Base-Backbone interact. energy: -0.287 local terms energy: -120.604712 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -17.582 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: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -395.122030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.122030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.122030 (E_RNA) where: Base-Base interactions energy: -270.520 where: short stacking energy: -125.684 Base-Backbone interact. energy: -0.982 local terms energy: -123.619244 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -18.692 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -379.576261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.576261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.576261 (E_RNA) where: Base-Base interactions energy: -257.385 where: short stacking energy: -119.327 Base-Backbone interact. energy: -0.001 local terms energy: -122.190214 where: bonds (distance) C4'-P energy: -16.687 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -36.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -372.777846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.777846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.777846 (E_RNA) where: Base-Base interactions energy: -250.571 where: short stacking energy: -109.904 Base-Backbone interact. energy: -0.004 local terms energy: -122.202122 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -33.661 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: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -367.509165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.509165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.509165 (E_RNA) where: Base-Base interactions energy: -257.750 where: short stacking energy: -113.591 Base-Backbone interact. energy: -0.415 local terms energy: -109.344073 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -18.240 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.087 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: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -303.199068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.199068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.199068 (E_RNA) where: Base-Base interactions energy: -203.669 where: short stacking energy: -83.361 Base-Backbone interact. energy: -0.945 local terms energy: -98.584674 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -9.207 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -334.084267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.084267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.084267 (E_RNA) where: Base-Base interactions energy: -233.342 where: short stacking energy: -102.074 Base-Backbone interact. energy: -0.012 local terms energy: -100.730259 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -12.595 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -28.707 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: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -130.389797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.389797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.389797 (E_RNA) where: Base-Base interactions energy: -56.311 where: short stacking energy: -35.825 Base-Backbone interact. energy: -0.159 local terms energy: -73.919729 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -15.002 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -5.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -187.809642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.809642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.809642 (E_RNA) where: Base-Base interactions energy: -101.677 where: short stacking energy: -58.463 Base-Backbone interact. energy: -0.650 local terms energy: -85.482257 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -17.002 flat angles P-C4'-P energy: -14.065 tors. eta vs tors. theta energy: -9.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -105.608836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.608836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.608836 (E_RNA) where: Base-Base interactions energy: -38.661 where: short stacking energy: -35.533 Base-Backbone interact. energy: 0.444 local terms energy: -67.391869 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -27.231 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: 0.391 tors. eta vs tors. theta energy: -0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -397.647764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.647764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.647764 (E_RNA) where: Base-Base interactions energy: -271.754 where: short stacking energy: -117.980 Base-Backbone interact. energy: -0.836 local terms energy: -125.058319 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -389.477198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.477198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.477198 (E_RNA) where: Base-Base interactions energy: -264.247 where: short stacking energy: -117.905 Base-Backbone interact. energy: -0.194 local terms energy: -125.036297 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -17.016 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -372.200788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.200788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.200788 (E_RNA) where: Base-Base interactions energy: -252.693 where: short stacking energy: -108.092 Base-Backbone interact. energy: -0.168 local terms energy: -119.339896 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -17.581 tors. eta vs tors. theta energy: -29.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -373.795412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.795412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.795412 (E_RNA) where: Base-Base interactions energy: -252.763 where: short stacking energy: -106.739 Base-Backbone interact. energy: 0.423 local terms energy: -121.455162 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -17.657 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: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -365.650978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.650978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.650978 (E_RNA) where: Base-Base interactions energy: -248.937 where: short stacking energy: -106.714 Base-Backbone interact. energy: -0.141 local terms energy: -116.573092 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -30.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -307.649748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.649748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.649748 (E_RNA) where: Base-Base interactions energy: -209.002 where: short stacking energy: -81.682 Base-Backbone interact. energy: -0.011 local terms energy: -98.636337 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -22.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -304.814556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.814556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.814556 (E_RNA) where: Base-Base interactions energy: -209.217 where: short stacking energy: -91.051 Base-Backbone interact. energy: -0.435 local terms energy: -95.162574 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -12.867 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -24.769 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -140.699120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.699120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.699120 (E_RNA) where: Base-Base interactions energy: -68.282 where: short stacking energy: -34.598 Base-Backbone interact. energy: -0.598 local terms energy: -71.819245 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -2.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -183.199899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.199899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.199899 (E_RNA) where: Base-Base interactions energy: -101.602 where: short stacking energy: -53.266 Base-Backbone interact. energy: -0.512 local terms energy: -81.086540 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -15.241 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -8.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -115.770629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.770629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.770629 (E_RNA) where: Base-Base interactions energy: -41.115 where: short stacking energy: -34.024 Base-Backbone interact. energy: -0.692 local terms energy: -73.963973 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -2.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -396.951896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.951896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.951896 (E_RNA) where: Base-Base interactions energy: -271.609 where: short stacking energy: -123.842 Base-Backbone interact. energy: -1.672 local terms energy: -123.671038 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -39.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -388.029539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.029539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.029539 (E_RNA) where: Base-Base interactions energy: -263.727 where: short stacking energy: -122.098 Base-Backbone interact. energy: -1.435 local terms energy: -122.867476 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -39.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -371.577961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.577961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.577961 (E_RNA) where: Base-Base interactions energy: -246.429 where: short stacking energy: -113.013 Base-Backbone interact. energy: -0.624 local terms energy: -124.525061 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -37.065 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: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -374.964881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.964881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.964881 (E_RNA) where: Base-Base interactions energy: -262.143 where: short stacking energy: -120.236 Base-Backbone interact. energy: 0.122 local terms energy: -112.944186 where: bonds (distance) C4'-P energy: -14.585 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -360.596943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.596943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.596943 (E_RNA) where: Base-Base interactions energy: -243.867 where: short stacking energy: -106.798 Base-Backbone interact. energy: -0.059 local terms energy: -116.671182 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -17.989 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: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -340.102269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.102269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.102269 (E_RNA) where: Base-Base interactions energy: -235.125 where: short stacking energy: -97.855 Base-Backbone interact. energy: -0.269 local terms energy: -104.708554 where: bonds (distance) C4'-P energy: -12.266 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -27.466 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: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -309.941014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.941014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.941014 (E_RNA) where: Base-Base interactions energy: -215.906 where: short stacking energy: -85.628 Base-Backbone interact. energy: -0.060 local terms energy: -93.975009 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -22.572 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: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -183.333829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.333829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.333829 (E_RNA) where: Base-Base interactions energy: -101.994 where: short stacking energy: -41.198 Base-Backbone interact. energy: -0.582 local terms energy: -80.757409 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -9.713 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: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -111.439418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.439418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.439418 (E_RNA) where: Base-Base interactions energy: -42.811 where: short stacking energy: -31.224 Base-Backbone interact. energy: -0.351 local terms energy: -68.277674 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -11.620 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: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -113.625935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.625935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.625935 (E_RNA) where: Base-Base interactions energy: -32.089 where: short stacking energy: -21.142 Base-Backbone interact. energy: -0.263 local terms energy: -81.273428 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: 1.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -389.489406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.489406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.489406 (E_RNA) where: Base-Base interactions energy: -264.385 where: short stacking energy: -113.044 Base-Backbone interact. energy: -1.323 local terms energy: -123.781259 where: bonds (distance) C4'-P energy: -17.676 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -36.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -382.462275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.462275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.462275 (E_RNA) where: Base-Base interactions energy: -263.118 where: short stacking energy: -118.782 Base-Backbone interact. energy: -0.220 local terms energy: -119.123970 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -33.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -387.081909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.081909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.081909 (E_RNA) where: Base-Base interactions energy: -264.173 where: short stacking energy: -121.822 Base-Backbone interact. energy: -0.671 local terms energy: -122.237439 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -367.934273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.934273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.934273 (E_RNA) where: Base-Base interactions energy: -241.899 where: short stacking energy: -108.259 Base-Backbone interact. energy: -0.765 local terms energy: -125.269697 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -35.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -333.817569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.817569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.817569 (E_RNA) where: Base-Base interactions energy: -228.865 where: short stacking energy: -97.425 Base-Backbone interact. energy: -0.121 local terms energy: -104.831586 where: bonds (distance) C4'-P energy: -11.015 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -27.114 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: 420 Temperature: 1.150000 Total energy: -361.432717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.432717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.432717 (E_RNA) where: Base-Base interactions energy: -236.636 where: short stacking energy: -112.323 Base-Backbone interact. energy: -0.711 local terms energy: -124.085977 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -334.702534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.702534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.702534 (E_RNA) where: Base-Base interactions energy: -232.931 where: short stacking energy: -102.969 Base-Backbone interact. energy: -0.726 local terms energy: -101.045662 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -16.438 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -31.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -150.640208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.640208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.640208 (E_RNA) where: Base-Base interactions energy: -69.599 where: short stacking energy: -39.742 Base-Backbone interact. energy: -1.702 local terms energy: -79.338599 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -15.772 flat angles P-C4'-P energy: -11.329 tors. eta vs tors. theta energy: -6.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -113.847982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.847982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.847982 (E_RNA) where: Base-Base interactions energy: -41.234 where: short stacking energy: -26.397 Base-Backbone interact. energy: -1.470 local terms energy: -71.144323 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -11.862 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: 10, replica: 1 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -107.524027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.524027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.524027 (E_RNA) where: Base-Base interactions energy: -39.118 where: short stacking energy: -24.376 Base-Backbone interact. energy: 0.075 local terms energy: -68.480575 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -1.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -392.756550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.756550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.756550 (E_RNA) where: Base-Base interactions energy: -265.664 where: short stacking energy: -126.758 Base-Backbone interact. energy: -0.047 local terms energy: -127.045513 where: bonds (distance) C4'-P energy: -25.504 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -33.912 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: 2, replica: 7 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -380.782935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.782935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.782935 (E_RNA) where: Base-Base interactions energy: -264.100 where: short stacking energy: -113.810 Base-Backbone interact. energy: -0.729 local terms energy: -115.954031 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -34.921 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: 421 Temperature: 1.000000 Total energy: -384.272747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.272747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.272747 (E_RNA) where: Base-Base interactions energy: -260.137 where: short stacking energy: -111.797 Base-Backbone interact. energy: -0.886 local terms energy: -123.248905 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -33.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -368.725779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.725779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.725779 (E_RNA) where: Base-Base interactions energy: -257.033 where: short stacking energy: -115.083 Base-Backbone interact. energy: -0.333 local terms energy: -111.359896 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -32.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -331.954075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.954075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.954075 (E_RNA) where: Base-Base interactions energy: -224.283 where: short stacking energy: -92.583 Base-Backbone interact. energy: -0.130 local terms energy: -107.541740 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -29.823 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: 2 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -349.470565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.470565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.470565 (E_RNA) where: Base-Base interactions energy: -237.562 where: short stacking energy: -108.323 Base-Backbone interact. energy: -0.226 local terms energy: -111.682232 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -25.695 flat angles P-C4'-P energy: -17.879 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: 7, replica: 4 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -334.950102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.950102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.950102 (E_RNA) where: Base-Base interactions energy: -224.604 where: short stacking energy: -95.197 Base-Backbone interact. energy: -0.436 local terms energy: -109.909963 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -14.742 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: 8, replica: 5 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -114.095312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.095312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.095312 (E_RNA) where: Base-Base interactions energy: -51.065 where: short stacking energy: -40.227 Base-Backbone interact. energy: -0.226 local terms energy: -62.804880 where: bonds (distance) C4'-P energy: -13.346 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -18.583 flat angles P-C4'-P energy: -8.069 tors. eta vs tors. theta energy: -1.640 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: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -122.710519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.710519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.710519 (E_RNA) where: Base-Base interactions energy: -48.951 where: short stacking energy: -35.556 Base-Backbone interact. energy: -0.352 local terms energy: -73.407574 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -12.415 tors. eta vs tors. theta energy: 0.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -107.635916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.635916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.635916 (E_RNA) where: Base-Base interactions energy: -38.797 where: short stacking energy: -25.463 Base-Backbone interact. energy: -0.509 local terms energy: -68.329321 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -16.875 flat angles C4'-P-C4' energy: -13.360 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -0.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -392.951807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.951807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.951807 (E_RNA) where: Base-Base interactions energy: -258.551 where: short stacking energy: -120.608 Base-Backbone interact. energy: -0.609 local terms energy: -133.791944 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -21.406 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: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -382.334235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.334235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.334235 (E_RNA) where: Base-Base interactions energy: -257.425 where: short stacking energy: -112.038 Base-Backbone interact. energy: -0.004 local terms energy: -124.905309 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -382.479829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.479829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.479829 (E_RNA) where: Base-Base interactions energy: -257.400 where: short stacking energy: -115.874 Base-Backbone interact. energy: -0.639 local terms energy: -124.440342 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -19.359 tors. eta vs tors. theta energy: -38.855 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: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -369.869939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.869939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.869939 (E_RNA) where: Base-Base interactions energy: -249.613 where: short stacking energy: -114.932 Base-Backbone interact. energy: -1.034 local terms energy: -119.222508 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -19.707 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: 5, replica: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -349.410349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.410349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.410349 (E_RNA) where: Base-Base interactions energy: -232.481 where: short stacking energy: -102.274 Base-Backbone interact. energy: -0.001 local terms energy: -116.928213 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -32.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -326.596343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.596343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.596343 (E_RNA) where: Base-Base interactions energy: -224.842 where: short stacking energy: -82.661 Base-Backbone interact. energy: -0.322 local terms energy: -101.431759 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -28.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -348.396897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.396897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.396897 (E_RNA) where: Base-Base interactions energy: -241.644 where: short stacking energy: -112.479 Base-Backbone interact. energy: -0.434 local terms energy: -106.319661 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -8.498 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: 8, replica: 5 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -126.217828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.217828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.217828 (E_RNA) where: Base-Base interactions energy: -42.770 where: short stacking energy: -38.531 Base-Backbone interact. energy: -0.297 local terms energy: -83.150734 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -19.039 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -6.226 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: 6 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -117.420835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.420835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.420835 (E_RNA) where: Base-Base interactions energy: -65.972 where: short stacking energy: -33.857 Base-Backbone interact. energy: -0.140 local terms energy: -51.308644 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -16.094 flat angles P-C4'-P energy: -2.463 tors. eta vs tors. theta energy: 5.866 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: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -100.420056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.420056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.420056 (E_RNA) where: Base-Base interactions energy: -30.440 where: short stacking energy: -13.454 Base-Backbone interact. energy: -0.226 local terms energy: -69.754722 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -17.899 flat angles P-C4'-P energy: -11.199 tors. eta vs tors. theta energy: 2.114 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: 1, replica: 7 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -393.498396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.498396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.498396 (E_RNA) where: Base-Base interactions energy: -268.674 where: short stacking energy: -117.833 Base-Backbone interact. energy: -0.001 local terms energy: -124.823449 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -21.189 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: 2, replica: 10 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -385.928861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.928861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.928861 (E_RNA) where: Base-Base interactions energy: -256.644 where: short stacking energy: -113.258 Base-Backbone interact. energy: -0.026 local terms energy: -129.259235 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -371.943661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.943661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.943661 (E_RNA) where: Base-Base interactions energy: -250.957 where: short stacking energy: -112.265 Base-Backbone interact. energy: -0.360 local terms energy: -120.625981 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -33.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -361.406150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.406150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.406150 (E_RNA) where: Base-Base interactions energy: -249.127 where: short stacking energy: -111.890 Base-Backbone interact. energy: -0.042 local terms energy: -112.236768 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -20.638 flat angles P-C4'-P energy: -16.284 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: 5, replica: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -374.339152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.339152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.339152 (E_RNA) where: Base-Base interactions energy: -263.016 where: short stacking energy: -108.234 Base-Backbone interact. energy: 2.035 local terms energy: -113.357604 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -8.808 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -355.805030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.805030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.805030 (E_RNA) where: Base-Base interactions energy: -241.956 where: short stacking energy: -104.673 Base-Backbone interact. energy: -0.192 local terms energy: -113.656629 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -28.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -324.072017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.072017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.072017 (E_RNA) where: Base-Base interactions energy: -229.135 where: short stacking energy: -94.798 Base-Backbone interact. energy: -0.106 local terms energy: -94.831473 where: bonds (distance) C4'-P energy: -13.155 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -15.828 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -24.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -119.128385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.128385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.128385 (E_RNA) where: Base-Base interactions energy: -41.183 where: short stacking energy: -34.007 Base-Backbone interact. energy: -0.973 local terms energy: -76.971978 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -2.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -128.641053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.641053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.641053 (E_RNA) where: Base-Base interactions energy: -46.379 where: short stacking energy: -42.748 Base-Backbone interact. energy: -0.344 local terms energy: -81.917359 where: bonds (distance) C4'-P energy: -15.376 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -116.730603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.730603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.730603 (E_RNA) where: Base-Base interactions energy: -49.283 where: short stacking energy: -32.512 Base-Backbone interact. energy: 1.519 local terms energy: -68.966494 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: 1.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -390.935660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.935660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.935660 (E_RNA) where: Base-Base interactions energy: -267.746 where: short stacking energy: -116.810 Base-Backbone interact. energy: -0.824 local terms energy: -122.366162 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -26.902 flat angles P-C4'-P energy: -20.474 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: 2, replica: 10 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -389.197996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.197996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.197996 (E_RNA) where: Base-Base interactions energy: -265.019 where: short stacking energy: -121.859 Base-Backbone interact. energy: -0.027 local terms energy: -124.151683 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -14.032 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: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -389.577374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.577374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.577374 (E_RNA) where: Base-Base interactions energy: -261.972 where: short stacking energy: -116.283 Base-Backbone interact. energy: -1.084 local terms energy: -126.521186 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -34.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -379.479297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.479297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.479297 (E_RNA) where: Base-Base interactions energy: -252.586 where: short stacking energy: -116.720 Base-Backbone interact. energy: -0.522 local terms energy: -126.370972 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -22.048 tors. eta vs tors. theta energy: -35.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -373.064290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.064290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.064290 (E_RNA) where: Base-Base interactions energy: -248.895 where: short stacking energy: -114.969 Base-Backbone interact. energy: -0.000 local terms energy: -124.168844 where: bonds (distance) C4'-P energy: -17.068 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -37.329 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: 424 Temperature: 1.150000 Total energy: -362.722885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.722885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.722885 (E_RNA) where: Base-Base interactions energy: -248.958 where: short stacking energy: -113.207 Base-Backbone interact. energy: -0.326 local terms energy: -113.438299 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -13.591 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: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -315.874022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.874022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.874022 (E_RNA) where: Base-Base interactions energy: -214.271 where: short stacking energy: -85.076 Base-Backbone interact. energy: -0.080 local terms energy: -101.522910 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -17.646 tors. eta vs tors. theta energy: -22.674 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: 424 Temperature: 1.250000 Total energy: -114.247126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.247126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.247126 (E_RNA) where: Base-Base interactions energy: -42.352 where: short stacking energy: -26.996 Base-Backbone interact. energy: -0.325 local terms energy: -71.569834 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -19.666 flat angles P-C4'-P energy: -7.208 tors. eta vs tors. theta energy: -0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -194.730212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.730212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.730212 (E_RNA) where: Base-Base interactions energy: -101.466 where: short stacking energy: -56.953 Base-Backbone interact. energy: -0.829 local terms energy: -92.435305 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -15.157 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: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -95.573699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.573699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.573699 (E_RNA) where: Base-Base interactions energy: -39.534 where: short stacking energy: -32.418 Base-Backbone interact. energy: 0.040 local terms energy: -56.079800 where: bonds (distance) C4'-P energy: -14.513 bonds (distance) P-C4' energy: -16.634 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -5.872 tors. eta vs tors. theta energy: -2.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -385.260997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.260997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.260997 (E_RNA) where: Base-Base interactions energy: -258.329 where: short stacking energy: -114.000 Base-Backbone interact. energy: -0.057 local terms energy: -126.874444 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -34.673 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: 425 Temperature: 0.950000 Total energy: -390.208681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.208681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.208681 (E_RNA) where: Base-Base interactions energy: -266.267 where: short stacking energy: -121.654 Base-Backbone interact. energy: -0.009 local terms energy: -123.933255 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -16.518 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: 3, replica: 10 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -377.925109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.925109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.925109 (E_RNA) where: Base-Base interactions energy: -253.992 where: short stacking energy: -114.205 Base-Backbone interact. energy: -0.808 local terms energy: -123.125776 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -34.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -379.924542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.924542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.924542 (E_RNA) where: Base-Base interactions energy: -258.400 where: short stacking energy: -113.605 Base-Backbone interact. energy: -0.186 local terms energy: -121.338592 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -34.993 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: 5, replica: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -352.053127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.053127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.053127 (E_RNA) where: Base-Base interactions energy: -243.124 where: short stacking energy: -109.167 Base-Backbone interact. energy: -0.237 local terms energy: -108.692885 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -19.210 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -14.701 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: 6, replica: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -358.545885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.545885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.545885 (E_RNA) where: Base-Base interactions energy: -253.382 where: short stacking energy: -107.762 Base-Backbone interact. energy: -0.039 local terms energy: -105.125129 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -12.246 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -18.228 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: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -320.389082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.389082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.389082 (E_RNA) where: Base-Base interactions energy: -211.691 where: short stacking energy: -81.790 Base-Backbone interact. energy: -0.553 local terms energy: -108.144694 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -21.174 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -22.804 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: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -182.855016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.855016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.855016 (E_RNA) where: Base-Base interactions energy: -98.490 where: short stacking energy: -53.303 Base-Backbone interact. energy: 0.571 local terms energy: -84.935824 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -14.999 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -9.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -140.170782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.170782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.170782 (E_RNA) where: Base-Base interactions energy: -64.532 where: short stacking energy: -32.434 Base-Backbone interact. energy: -0.665 local terms energy: -74.974015 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: 0.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -121.074352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.074352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.074352 (E_RNA) where: Base-Base interactions energy: -48.118 where: short stacking energy: -44.220 Base-Backbone interact. energy: -0.105 local terms energy: -72.850682 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -14.191 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: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -388.611368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.611368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.611368 (E_RNA) where: Base-Base interactions energy: -263.133 where: short stacking energy: -112.773 Base-Backbone interact. energy: 0.049 local terms energy: -125.527200 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -390.549901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.549901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.549901 (E_RNA) where: Base-Base interactions energy: -262.922 where: short stacking energy: -113.666 Base-Backbone interact. energy: -0.058 local terms energy: -127.570111 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -16.644 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: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -383.145563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.145563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.145563 (E_RNA) where: Base-Base interactions energy: -260.050 where: short stacking energy: -120.063 Base-Backbone interact. energy: -0.174 local terms energy: -122.922056 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -37.043 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: 4, replica: 10 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -366.597673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.597673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.597673 (E_RNA) where: Base-Base interactions energy: -256.298 where: short stacking energy: -110.606 Base-Backbone interact. energy: -0.011 local terms energy: -110.289268 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -32.809 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: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -363.000589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.000589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.000589 (E_RNA) where: Base-Base interactions energy: -247.851 where: short stacking energy: -109.402 Base-Backbone interact. energy: -0.053 local terms energy: -115.097156 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -34.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -353.419621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.419621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.419621 (E_RNA) where: Base-Base interactions energy: -232.813 where: short stacking energy: -107.160 Base-Backbone interact. energy: 1.497 local terms energy: -122.104151 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -313.986527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.986527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.986527 (E_RNA) where: Base-Base interactions energy: -224.806 where: short stacking energy: -86.099 Base-Backbone interact. energy: 1.123 local terms energy: -90.303189 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -194.598212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.598212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.598212 (E_RNA) where: Base-Base interactions energy: -110.817 where: short stacking energy: -57.478 Base-Backbone interact. energy: -1.567 local terms energy: -82.214633 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -8.484 tors. eta vs tors. theta energy: -11.846 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: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -106.383024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.383024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.383024 (E_RNA) where: Base-Base interactions energy: -32.610 where: short stacking energy: -28.638 Base-Backbone interact. energy: -1.057 local terms energy: -72.716525 where: bonds (distance) C4'-P energy: -16.370 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -0.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -103.776554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.776554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.776554 (E_RNA) where: Base-Base interactions energy: -37.325 where: short stacking energy: -26.746 Base-Backbone interact. energy: -0.278 local terms energy: -66.174345 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -20.606 flat angles P-C4'-P energy: -5.090 tors. eta vs tors. theta energy: 0.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -393.873302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.873302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.873302 (E_RNA) where: Base-Base interactions energy: -266.474 where: short stacking energy: -121.165 Base-Backbone interact. energy: -0.795 local terms energy: -126.604456 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -22.179 flat angles P-C4'-P energy: -17.463 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: 3 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -399.431196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.431196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.431196 (E_RNA) where: Base-Base interactions energy: -268.871 where: short stacking energy: -124.605 Base-Backbone interact. energy: -0.304 local terms energy: -130.256456 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -39.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -387.352116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.352116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.352116 (E_RNA) where: Base-Base interactions energy: -259.169 where: short stacking energy: -123.232 Base-Backbone interact. energy: -0.640 local terms energy: -127.543679 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -39.312 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: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -382.080605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.080605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.080605 (E_RNA) where: Base-Base interactions energy: -254.424 where: short stacking energy: -112.590 Base-Backbone interact. energy: -0.291 local terms energy: -127.365829 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -37.274 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: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -374.100548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.100548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.100548 (E_RNA) where: Base-Base interactions energy: -256.037 where: short stacking energy: -114.742 Base-Backbone interact. energy: 0.386 local terms energy: -118.449023 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -362.856407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.856407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.856407 (E_RNA) where: Base-Base interactions energy: -241.582 where: short stacking energy: -111.361 Base-Backbone interact. energy: -0.589 local terms energy: -120.685080 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -32.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -312.493359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.493359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.493359 (E_RNA) where: Base-Base interactions energy: -217.914 where: short stacking energy: -85.019 Base-Backbone interact. energy: -0.094 local terms energy: -94.484817 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -13.788 tors. eta vs tors. theta energy: -21.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -189.216040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.216040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.216040 (E_RNA) where: Base-Base interactions energy: -102.877 where: short stacking energy: -46.584 Base-Backbone interact. energy: -0.140 local terms energy: -86.199024 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -11.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -115.480809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.480809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.480809 (E_RNA) where: Base-Base interactions energy: -52.053 where: short stacking energy: -26.666 Base-Backbone interact. energy: -1.136 local terms energy: -62.292583 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -18.445 flat angles C4'-P-C4' energy: -13.259 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: 2.911 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: 10, replica: 6 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -119.720691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.720691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.720691 (E_RNA) where: Base-Base interactions energy: -45.218 where: short stacking energy: -44.760 Base-Backbone interact. energy: 0.285 local terms energy: -74.787535 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -3.740 tors. eta vs tors. theta energy: -5.749 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: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -395.451655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.451655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.451655 (E_RNA) where: Base-Base interactions energy: -267.484 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.001 local terms energy: -127.966785 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -37.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -394.282414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.282414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.282414 (E_RNA) where: Base-Base interactions energy: -267.200 where: short stacking energy: -120.888 Base-Backbone interact. energy: -0.644 local terms energy: -126.437974 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -20.460 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: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -388.861163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.861163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.861163 (E_RNA) where: Base-Base interactions energy: -276.066 where: short stacking energy: -124.435 Base-Backbone interact. energy: -0.005 local terms energy: -112.789758 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -34.715 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: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -369.572419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.572419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.572419 (E_RNA) where: Base-Base interactions energy: -259.382 where: short stacking energy: -108.293 Base-Backbone interact. energy: -0.737 local terms energy: -109.453009 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -357.413516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.413516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.413516 (E_RNA) where: Base-Base interactions energy: -233.591 where: short stacking energy: -113.241 Base-Backbone interact. energy: -0.001 local terms energy: -123.821540 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -362.000075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.000075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.000075 (E_RNA) where: Base-Base interactions energy: -256.332 where: short stacking energy: -111.662 Base-Backbone interact. energy: -0.490 local terms energy: -105.178078 where: bonds (distance) C4'-P energy: -12.410 bonds (distance) P-C4' energy: -20.824 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -15.746 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: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -306.141901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.141901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.141901 (E_RNA) where: Base-Base interactions energy: -205.502 where: short stacking energy: -89.631 Base-Backbone interact. energy: 1.085 local terms energy: -101.725167 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -11.308 tors. eta vs tors. theta energy: -24.905 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: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -179.998177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.998177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.998177 (E_RNA) where: Base-Base interactions energy: -103.319 where: short stacking energy: -45.378 Base-Backbone interact. energy: 0.933 local terms energy: -77.611893 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -18.657 flat angles P-C4'-P energy: -10.682 tors. eta vs tors. theta energy: -11.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -149.727194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.727194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.727194 (E_RNA) where: Base-Base interactions energy: -71.280 where: short stacking energy: -42.307 Base-Backbone interact. energy: -0.134 local terms energy: -78.312845 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -19.706 flat angles P-C4'-P energy: -9.077 tors. eta vs tors. theta energy: -7.080 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: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -108.197122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.197122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.197122 (E_RNA) where: Base-Base interactions energy: -35.950 where: short stacking energy: -35.950 Base-Backbone interact. energy: 0.009 local terms energy: -72.256803 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -16.628 flat angles P-C4'-P energy: -15.808 tors. eta vs tors. theta energy: -4.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -393.813497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.813497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.813497 (E_RNA) where: Base-Base interactions energy: -270.063 where: short stacking energy: -110.883 Base-Backbone interact. energy: -0.137 local terms energy: -123.613516 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -36.618 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: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -383.613760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.613760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.613760 (E_RNA) where: Base-Base interactions energy: -262.948 where: short stacking energy: -116.570 Base-Backbone interact. energy: -0.274 local terms energy: -120.392150 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -33.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -368.088554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.088554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.088554 (E_RNA) where: Base-Base interactions energy: -243.942 where: short stacking energy: -107.720 Base-Backbone interact. energy: -0.109 local terms energy: -124.038229 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -17.422 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: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -377.736848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.736848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.736848 (E_RNA) where: Base-Base interactions energy: -256.990 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.002 local terms energy: -120.745337 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -19.327 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: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -365.954136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.954136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.954136 (E_RNA) where: Base-Base interactions energy: -251.629 where: short stacking energy: -108.890 Base-Backbone interact. energy: -0.125 local terms energy: -114.200517 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -38.423 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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -364.948463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.948463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.948463 (E_RNA) where: Base-Base interactions energy: -244.648 where: short stacking energy: -104.589 Base-Backbone interact. energy: -0.480 local terms energy: -119.820318 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -32.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -292.007073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.007073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.007073 (E_RNA) where: Base-Base interactions energy: -192.866 where: short stacking energy: -75.348 Base-Backbone interact. energy: -0.018 local terms energy: -99.122794 where: bonds (distance) C4'-P energy: -18.828 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -24.847 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: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -118.124586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.124586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.124586 (E_RNA) where: Base-Base interactions energy: -57.590 where: short stacking energy: -49.175 Base-Backbone interact. energy: -0.128 local terms energy: -60.406892 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -10.795 flat angles P-C4'-P energy: -3.255 tors. eta vs tors. theta energy: -3.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -115.411237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.411237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.411237 (E_RNA) where: Base-Base interactions energy: -39.364 where: short stacking energy: -37.499 Base-Backbone interact. energy: -0.113 local terms energy: -75.934013 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -6.646 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -112.220665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.220665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.220665 (E_RNA) where: Base-Base interactions energy: -46.108 where: short stacking energy: -40.746 Base-Backbone interact. energy: -0.325 local terms energy: -65.787150 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -5.924 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -397.994105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.994105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.994105 (E_RNA) where: Base-Base interactions energy: -271.276 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.005 local terms energy: -126.713616 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -36.078 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: 430 Temperature: 0.950000 Total energy: -383.265034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.265034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.265034 (E_RNA) where: Base-Base interactions energy: -253.286 where: short stacking energy: -107.804 Base-Backbone interact. energy: -0.015 local terms energy: -129.963662 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -36.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -381.292006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.292006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.292006 (E_RNA) where: Base-Base interactions energy: -251.113 where: short stacking energy: -121.577 Base-Backbone interact. energy: -1.237 local terms energy: -128.941580 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -35.724 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: 430 Temperature: 1.050000 Total energy: -367.495387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.495387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.495387 (E_RNA) where: Base-Base interactions energy: -234.701 where: short stacking energy: -105.199 Base-Backbone interact. energy: -0.505 local terms energy: -132.289359 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -366.791237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.791237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.791237 (E_RNA) where: Base-Base interactions energy: -256.203 where: short stacking energy: -116.722 Base-Backbone interact. energy: -0.495 local terms energy: -110.093787 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -10.839 flat angles C4'-P-C4' energy: -26.532 flat angles P-C4'-P energy: -15.881 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: 6, replica: 7 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -364.147461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.147461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.147461 (E_RNA) where: Base-Base interactions energy: -250.165 where: short stacking energy: -110.863 Base-Backbone interact. energy: -0.672 local terms energy: -113.310951 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -15.682 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: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -286.011191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.011191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.011191 (E_RNA) where: Base-Base interactions energy: -195.537 where: short stacking energy: -78.203 Base-Backbone interact. energy: -0.137 local terms energy: -90.337113 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -17.054 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -15.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -129.177184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.177184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.177184 (E_RNA) where: Base-Base interactions energy: -57.575 where: short stacking energy: -24.939 Base-Backbone interact. energy: -0.878 local terms energy: -70.723942 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: 2.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -113.951461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.951461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.951461 (E_RNA) where: Base-Base interactions energy: -39.493 where: short stacking energy: -39.481 Base-Backbone interact. energy: -0.157 local terms energy: -74.301818 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -19.321 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -6.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -117.998084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.998084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.998084 (E_RNA) where: Base-Base interactions energy: -53.101 where: short stacking energy: -41.087 Base-Backbone interact. energy: 0.393 local terms energy: -65.290595 where: bonds (distance) C4'-P energy: -15.016 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -11.208 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -10.717 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: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -400.620603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.620603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.620603 (E_RNA) where: Base-Base interactions energy: -264.221 where: short stacking energy: -125.968 Base-Backbone interact. energy: -0.450 local terms energy: -135.949472 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -389.132654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.132654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.132654 (E_RNA) where: Base-Base interactions energy: -262.727 where: short stacking energy: -122.552 Base-Backbone interact. energy: -0.249 local terms energy: -126.156737 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -20.703 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -373.394680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.394680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394680 (E_RNA) where: Base-Base interactions energy: -251.440 where: short stacking energy: -112.513 Base-Backbone interact. energy: -0.660 local terms energy: -121.294025 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -34.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -369.804552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.804552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.804552 (E_RNA) where: Base-Base interactions energy: -253.997 where: short stacking energy: -110.347 Base-Backbone interact. energy: -0.218 local terms energy: -115.589742 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -32.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -363.228480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.228480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.228480 (E_RNA) where: Base-Base interactions energy: -251.714 where: short stacking energy: -115.431 Base-Backbone interact. energy: 0.072 local terms energy: -111.586785 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -362.463058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.463058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.463058 (E_RNA) where: Base-Base interactions energy: -245.339 where: short stacking energy: -107.037 Base-Backbone interact. energy: -0.127 local terms energy: -116.997865 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -15.814 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: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -274.593055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.593055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.593055 (E_RNA) where: Base-Base interactions energy: -176.529 where: short stacking energy: -72.239 Base-Backbone interact. energy: -0.040 local terms energy: -98.023329 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -18.471 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: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -124.470901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.470901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.470901 (E_RNA) where: Base-Base interactions energy: -55.582 where: short stacking energy: -25.309 Base-Backbone interact. energy: -1.005 local terms energy: -67.884211 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -14.172 tors. eta vs tors. theta energy: 3.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -130.712566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.712566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.712566 (E_RNA) where: Base-Base interactions energy: -73.117 where: short stacking energy: -38.948 Base-Backbone interact. energy: 0.237 local terms energy: -57.832655 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -10.954 flat angles P-C4'-P energy: -7.976 tors. eta vs tors. theta energy: -2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -108.672369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.672369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.672369 (E_RNA) where: Base-Base interactions energy: -39.421 where: short stacking energy: -39.421 Base-Backbone interact. energy: -0.039 local terms energy: -69.213093 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -5.792 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -382.619493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.619493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.619493 (E_RNA) where: Base-Base interactions energy: -253.843 where: short stacking energy: -109.371 Base-Backbone interact. energy: -0.057 local terms energy: -128.719665 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -374.025270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.025270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.025270 (E_RNA) where: Base-Base interactions energy: -249.895 where: short stacking energy: -113.397 Base-Backbone interact. energy: -0.016 local terms energy: -124.113836 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -32.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -377.998027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.998027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.998027 (E_RNA) where: Base-Base interactions energy: -253.380 where: short stacking energy: -117.822 Base-Backbone interact. energy: -0.088 local terms energy: -124.529291 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -34.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -370.423910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.423910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.423910 (E_RNA) where: Base-Base interactions energy: -254.662 where: short stacking energy: -109.771 Base-Backbone interact. energy: -0.435 local terms energy: -115.327194 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -20.351 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -362.725240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.725240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.725240 (E_RNA) where: Base-Base interactions energy: -250.531 where: short stacking energy: -105.915 Base-Backbone interact. energy: -0.106 local terms energy: -112.088370 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -341.972786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.972786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.972786 (E_RNA) where: Base-Base interactions energy: -227.128 where: short stacking energy: -98.844 Base-Backbone interact. energy: -0.230 local terms energy: -114.615174 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -30.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -286.203836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.203836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.203836 (E_RNA) where: Base-Base interactions energy: -184.241 where: short stacking energy: -87.487 Base-Backbone interact. energy: -0.659 local terms energy: -101.304497 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -27.034 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: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -128.660823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.660823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.660823 (E_RNA) where: Base-Base interactions energy: -54.715 where: short stacking energy: -38.387 Base-Backbone interact. energy: -0.275 local terms energy: -73.671342 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -128.798771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.798771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.798771 (E_RNA) where: Base-Base interactions energy: -49.428 where: short stacking energy: -44.771 Base-Backbone interact. energy: 0.054 local terms energy: -79.425297 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -3.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -107.663004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.663004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.663004 (E_RNA) where: Base-Base interactions energy: -39.640 where: short stacking energy: -36.394 Base-Backbone interact. energy: 0.207 local terms energy: -68.229736 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -16.138 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -3.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -385.768576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.768576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.768576 (E_RNA) where: Base-Base interactions energy: -264.514 where: short stacking energy: -121.055 Base-Backbone interact. energy: -0.743 local terms energy: -120.511147 where: bonds (distance) C4'-P energy: -21.885 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -379.379099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.379099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.379099 (E_RNA) where: Base-Base interactions energy: -265.261 where: short stacking energy: -120.660 Base-Backbone interact. energy: -0.348 local terms energy: -113.769192 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -370.154363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.154363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.154363 (E_RNA) where: Base-Base interactions energy: -248.143 where: short stacking energy: -114.544 Base-Backbone interact. energy: -0.535 local terms energy: -121.476180 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -352.338503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.338503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.338503 (E_RNA) where: Base-Base interactions energy: -238.040 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.011 local terms energy: -114.288421 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -16.405 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -356.756428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.756428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.756428 (E_RNA) where: Base-Base interactions energy: -244.397 where: short stacking energy: -111.106 Base-Backbone interact. energy: -0.206 local terms energy: -112.154078 where: bonds (distance) C4'-P energy: -23.756 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -34.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -332.596924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.596924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.596924 (E_RNA) where: Base-Base interactions energy: -216.536 where: short stacking energy: -97.898 Base-Backbone interact. energy: -0.027 local terms energy: -116.034048 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -28.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -292.898065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.898065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.898065 (E_RNA) where: Base-Base interactions energy: -192.255 where: short stacking energy: -84.738 Base-Backbone interact. energy: -0.333 local terms energy: -100.309676 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -22.645 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -126.039165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.039165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.039165 (E_RNA) where: Base-Base interactions energy: -44.817 where: short stacking energy: -32.179 Base-Backbone interact. energy: 0.247 local terms energy: -81.469276 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -113.118839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.118839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.118839 (E_RNA) where: Base-Base interactions energy: -44.844 where: short stacking energy: -33.142 Base-Backbone interact. energy: -0.171 local terms energy: -68.103716 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: 3.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -101.952276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.952276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.952276 (E_RNA) where: Base-Base interactions energy: -29.820 where: short stacking energy: -29.068 Base-Backbone interact. energy: 0.828 local terms energy: -72.960783 where: bonds (distance) C4'-P energy: -22.590 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -20.513 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -1.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -377.606131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.606131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.606131 (E_RNA) where: Base-Base interactions energy: -259.773 where: short stacking energy: -109.938 Base-Backbone interact. energy: -0.647 local terms energy: -117.186010 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -33.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -388.838808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.838808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.838808 (E_RNA) where: Base-Base interactions energy: -258.170 where: short stacking energy: -112.593 Base-Backbone interact. energy: -0.722 local terms energy: -129.946518 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -388.106374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.106374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.106374 (E_RNA) where: Base-Base interactions energy: -263.968 where: short stacking energy: -123.190 Base-Backbone interact. energy: -0.009 local terms energy: -124.129912 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -18.795 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -19.010 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: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -352.814985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.814985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.814985 (E_RNA) where: Base-Base interactions energy: -244.150 where: short stacking energy: -111.183 Base-Backbone interact. energy: 0.126 local terms energy: -108.790348 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -28.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -365.055002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.055002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.055002 (E_RNA) where: Base-Base interactions energy: -246.735 where: short stacking energy: -108.268 Base-Backbone interact. energy: -0.368 local terms energy: -117.951903 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -308.635708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.635708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.635708 (E_RNA) where: Base-Base interactions energy: -199.298 where: short stacking energy: -84.868 Base-Backbone interact. energy: -0.512 local terms energy: -108.825902 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -293.569066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.569066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.569066 (E_RNA) where: Base-Base interactions energy: -205.720 where: short stacking energy: -77.303 Base-Backbone interact. energy: -0.362 local terms energy: -87.487049 where: bonds (distance) C4'-P energy: -12.938 bonds (distance) P-C4' energy: -15.180 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -17.779 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: 8, replica: 6 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -125.290776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.290776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.290776 (E_RNA) where: Base-Base interactions energy: -50.752 where: short stacking energy: -36.314 Base-Backbone interact. energy: -0.818 local terms energy: -73.720894 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -113.631406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.631406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.631406 (E_RNA) where: Base-Base interactions energy: -41.378 where: short stacking energy: -36.362 Base-Backbone interact. energy: -1.398 local terms energy: -70.855965 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -10.870 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: -2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -104.175140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.175140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.175140 (E_RNA) where: Base-Base interactions energy: -40.738 where: short stacking energy: -27.842 Base-Backbone interact. energy: -0.589 local terms energy: -62.848954 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -3.990 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: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -393.088892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.088892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.088892 (E_RNA) where: Base-Base interactions energy: -255.202 where: short stacking energy: -115.501 Base-Backbone interact. energy: -0.794 local terms energy: -137.092540 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -24.267 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -22.067 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -384.797397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.797397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.797397 (E_RNA) where: Base-Base interactions energy: -265.405 where: short stacking energy: -119.734 Base-Backbone interact. energy: -0.102 local terms energy: -119.290591 where: bonds (distance) C4'-P energy: -16.691 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -34.442 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: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -374.497682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.497682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.497682 (E_RNA) where: Base-Base interactions energy: -255.304 where: short stacking energy: -113.815 Base-Backbone interact. energy: 1.270 local terms energy: -120.463183 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -33.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -372.568587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.568587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.568587 (E_RNA) where: Base-Base interactions energy: -249.161 where: short stacking energy: -115.607 Base-Backbone interact. energy: -0.830 local terms energy: -122.577193 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -373.137420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.137420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.137420 (E_RNA) where: Base-Base interactions energy: -253.098 where: short stacking energy: -115.337 Base-Backbone interact. energy: -0.002 local terms energy: -120.037599 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -39.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -341.028197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.028197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.028197 (E_RNA) where: Base-Base interactions energy: -235.427 where: short stacking energy: -101.469 Base-Backbone interact. energy: -0.129 local terms energy: -105.472462 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -28.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -274.055035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.055035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.055035 (E_RNA) where: Base-Base interactions energy: -182.216 where: short stacking energy: -63.802 Base-Backbone interact. energy: -0.057 local terms energy: -91.781583 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -15.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -133.647210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.647210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.647210 (E_RNA) where: Base-Base interactions energy: -54.107 where: short stacking energy: -53.955 Base-Backbone interact. energy: -0.072 local terms energy: -79.467759 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -16.818 flat angles C4'-P-C4' energy: -18.064 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -15.118 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: 435 Temperature: 1.300000 Total energy: -116.387214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.387214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.387214 (E_RNA) where: Base-Base interactions energy: -46.727 where: short stacking energy: -35.270 Base-Backbone interact. energy: 1.022 local terms energy: -70.681965 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: 3.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -112.111638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.111638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.111638 (E_RNA) where: Base-Base interactions energy: -42.506 where: short stacking energy: -32.281 Base-Backbone interact. energy: 0.535 local terms energy: -70.140401 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -2.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -401.883090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.883090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.883090 (E_RNA) where: Base-Base interactions energy: -274.752 where: short stacking energy: -132.279 Base-Backbone interact. energy: -0.774 local terms energy: -126.357329 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -16.727 tors. eta vs tors. theta energy: -38.173 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: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -374.396270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.396270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.396270 (E_RNA) where: Base-Base interactions energy: -251.898 where: short stacking energy: -114.840 Base-Backbone interact. energy: 0.102 local terms energy: -122.599556 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -22.728 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -374.271601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.271601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.271601 (E_RNA) where: Base-Base interactions energy: -250.549 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.013 local terms energy: -123.709528 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -38.523 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: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -362.287645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.287645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.287645 (E_RNA) where: Base-Base interactions energy: -243.979 where: short stacking energy: -111.656 Base-Backbone interact. energy: 0.369 local terms energy: -118.678301 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -18.314 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: 7 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -348.630021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.630021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.630021 (E_RNA) where: Base-Base interactions energy: -241.073 where: short stacking energy: -102.964 Base-Backbone interact. energy: -0.847 local terms energy: -106.709301 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -25.486 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: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -349.493730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.493730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.493730 (E_RNA) where: Base-Base interactions energy: -234.411 where: short stacking energy: -103.194 Base-Backbone interact. energy: -0.051 local terms energy: -115.030987 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -23.192 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -282.892012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.892012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.892012 (E_RNA) where: Base-Base interactions energy: -198.160 where: short stacking energy: -79.760 Base-Backbone interact. energy: -0.153 local terms energy: -84.578380 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -19.673 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -16.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -124.513379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.513379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.513379 (E_RNA) where: Base-Base interactions energy: -51.336 where: short stacking energy: -39.865 Base-Backbone interact. energy: -0.125 local terms energy: -73.052208 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -17.975 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -6.370 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: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -112.304899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.304899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.304899 (E_RNA) where: Base-Base interactions energy: -32.566 where: short stacking energy: -32.566 Base-Backbone interact. energy: -0.789 local terms energy: -78.950488 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: 0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -124.665248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.665248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.665248 (E_RNA) where: Base-Base interactions energy: -42.622 where: short stacking energy: -38.527 Base-Backbone interact. energy: -0.251 local terms energy: -81.792996 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -4.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -398.093817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.093817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.093817 (E_RNA) where: Base-Base interactions energy: -272.370 where: short stacking energy: -120.749 Base-Backbone interact. energy: -0.003 local terms energy: -125.720889 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -36.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -394.148075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.148075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.148075 (E_RNA) where: Base-Base interactions energy: -266.418 where: short stacking energy: -115.745 Base-Backbone interact. energy: -1.400 local terms energy: -126.329848 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -371.010671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.010671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.010671 (E_RNA) where: Base-Base interactions energy: -258.519 where: short stacking energy: -117.425 Base-Backbone interact. energy: -0.016 local terms energy: -112.475905 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -30.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -374.618302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.618302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.618302 (E_RNA) where: Base-Base interactions energy: -250.910 where: short stacking energy: -113.580 Base-Backbone interact. energy: -0.448 local terms energy: -123.260065 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -36.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -357.713524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.713524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.713524 (E_RNA) where: Base-Base interactions energy: -236.784 where: short stacking energy: -100.843 Base-Backbone interact. energy: -0.002 local terms energy: -120.927781 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -35.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -363.305757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.305757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.305757 (E_RNA) where: Base-Base interactions energy: -243.122 where: short stacking energy: -105.905 Base-Backbone interact. energy: -0.013 local terms energy: -120.171081 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -37.327 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: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -279.769462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.769462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.769462 (E_RNA) where: Base-Base interactions energy: -177.271 where: short stacking energy: -73.075 Base-Backbone interact. energy: -1.632 local terms energy: -100.866678 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -21.602 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -23.148 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: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -145.039895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.039895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.039895 (E_RNA) where: Base-Base interactions energy: -71.551 where: short stacking energy: -54.664 Base-Backbone interact. energy: -0.214 local terms energy: -73.274797 where: bonds (distance) C4'-P energy: -15.269 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -17.705 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -9.639 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: 9, replica: 6 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -114.471081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.471081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.471081 (E_RNA) where: Base-Base interactions energy: -50.573 where: short stacking energy: -28.348 Base-Backbone interact. energy: -0.510 local terms energy: -63.388766 where: bonds (distance) C4'-P energy: -16.136 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: 2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -144.780142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.780142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.780142 (E_RNA) where: Base-Base interactions energy: -60.604 where: short stacking energy: -46.536 Base-Backbone interact. energy: 0.399 local terms energy: -84.574320 where: bonds (distance) C4'-P energy: -17.368 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -12.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -393.787999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.787999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.787999 (E_RNA) where: Base-Base interactions energy: -271.334 where: short stacking energy: -122.746 Base-Backbone interact. energy: -1.546 local terms energy: -120.907774 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -18.206 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: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -380.117977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.117977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.117977 (E_RNA) where: Base-Base interactions energy: -257.363 where: short stacking energy: -113.569 Base-Backbone interact. energy: -0.045 local terms energy: -122.709946 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -27.128 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -33.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -370.211062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.211062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.211062 (E_RNA) where: Base-Base interactions energy: -250.784 where: short stacking energy: -108.078 Base-Backbone interact. energy: 0.280 local terms energy: -119.707028 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -30.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -376.448052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.448052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.448052 (E_RNA) where: Base-Base interactions energy: -252.270 where: short stacking energy: -116.852 Base-Backbone interact. energy: 0.369 local terms energy: -124.547780 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -362.155672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.155672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.155672 (E_RNA) where: Base-Base interactions energy: -247.029 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.405 local terms energy: -114.722233 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -22.846 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -28.691 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: 10 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -348.077119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.077119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.077119 (E_RNA) where: Base-Base interactions energy: -238.076 where: short stacking energy: -100.218 Base-Backbone interact. energy: -0.101 local terms energy: -109.900447 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -291.038943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.038943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.038943 (E_RNA) where: Base-Base interactions energy: -202.051 where: short stacking energy: -74.944 Base-Backbone interact. energy: -0.583 local terms energy: -88.405087 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -19.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -140.627530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.627530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.627530 (E_RNA) where: Base-Base interactions energy: -68.068 where: short stacking energy: -34.314 Base-Backbone interact. energy: -0.239 local terms energy: -72.320541 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -20.030 flat angles P-C4'-P energy: -1.545 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: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -125.230126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.230126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.230126 (E_RNA) where: Base-Base interactions energy: -57.686 where: short stacking energy: -57.686 Base-Backbone interact. energy: -0.131 local terms energy: -67.412792 where: bonds (distance) C4'-P energy: -13.446 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -9.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -101.926928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.926928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.926928 (E_RNA) where: Base-Base interactions energy: -40.626 where: short stacking energy: -35.023 Base-Backbone interact. energy: 0.180 local terms energy: -61.481103 where: bonds (distance) C4'-P energy: -17.053 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: 4.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -391.591423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.591423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.591423 (E_RNA) where: Base-Base interactions energy: -273.153 where: short stacking energy: -121.928 Base-Backbone interact. energy: -0.027 local terms energy: -118.411628 where: bonds (distance) C4'-P energy: -15.744 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -382.454969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.454969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.454969 (E_RNA) where: Base-Base interactions energy: -263.789 where: short stacking energy: -119.378 Base-Backbone interact. energy: -0.329 local terms energy: -118.336884 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -383.152651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.152651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.152651 (E_RNA) where: Base-Base interactions energy: -256.907 where: short stacking energy: -111.789 Base-Backbone interact. energy: -0.368 local terms energy: -125.877354 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -34.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -372.088255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.088255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.088255 (E_RNA) where: Base-Base interactions energy: -257.103 where: short stacking energy: -116.742 Base-Backbone interact. energy: -0.001 local terms energy: -114.983852 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -37.335 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: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -370.378000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.378000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.378000 (E_RNA) where: Base-Base interactions energy: -250.747 where: short stacking energy: -118.054 Base-Backbone interact. energy: -1.225 local terms energy: -118.405549 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -32.172 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: 10 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -362.578479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.578479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.578479 (E_RNA) where: Base-Base interactions energy: -254.628 where: short stacking energy: -121.104 Base-Backbone interact. energy: -1.262 local terms energy: -106.688934 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -32.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -250.937360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.937360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.937360 (E_RNA) where: Base-Base interactions energy: -162.124 where: short stacking energy: -64.055 Base-Backbone interact. energy: -0.319 local terms energy: -88.493534 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -14.427 tors. eta vs tors. theta energy: -14.206 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: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -120.631366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.631366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.631366 (E_RNA) where: Base-Base interactions energy: -50.336 where: short stacking energy: -42.693 Base-Backbone interact. energy: 0.052 local terms energy: -70.346727 where: bonds (distance) C4'-P energy: -20.101 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -21.811 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: 0.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -139.063209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.063209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.063209 (E_RNA) where: Base-Base interactions energy: -59.797 where: short stacking energy: -35.156 Base-Backbone interact. energy: -0.290 local terms energy: -78.976609 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -5.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -112.074797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.074797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.074797 (E_RNA) where: Base-Base interactions energy: -43.940 where: short stacking energy: -40.803 Base-Backbone interact. energy: 0.591 local terms energy: -68.725670 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -11.487 flat angles P-C4'-P energy: -15.802 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: 440 Temperature: 0.900000 Total energy: -396.464010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.464010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.464010 (E_RNA) where: Base-Base interactions energy: -264.400 where: short stacking energy: -119.973 Base-Backbone interact. energy: -0.017 local terms energy: -132.046972 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -27.713 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -17.588 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: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -379.672028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.672028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.672028 (E_RNA) where: Base-Base interactions energy: -262.160 where: short stacking energy: -110.377 Base-Backbone interact. energy: -0.009 local terms energy: -117.502972 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -12.825 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: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -376.388542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.388542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.388542 (E_RNA) where: Base-Base interactions energy: -259.482 where: short stacking energy: -121.131 Base-Backbone interact. energy: -0.551 local terms energy: -116.355053 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -38.439 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: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -362.654521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.654521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.654521 (E_RNA) where: Base-Base interactions energy: -246.014 where: short stacking energy: -104.858 Base-Backbone interact. energy: -0.002 local terms energy: -116.638319 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -17.079 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: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -368.965532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.965532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.965532 (E_RNA) where: Base-Base interactions energy: -259.746 where: short stacking energy: -113.893 Base-Backbone interact. energy: 0.074 local terms energy: -109.293712 where: bonds (distance) C4'-P energy: -14.761 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -33.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -363.227209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.227209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.227209 (E_RNA) where: Base-Base interactions energy: -253.979 where: short stacking energy: -103.180 Base-Backbone interact. energy: -0.558 local terms energy: -108.689708 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -18.618 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -256.714405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.714405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.714405 (E_RNA) where: Base-Base interactions energy: -167.003 where: short stacking energy: -74.930 Base-Backbone interact. energy: 0.805 local terms energy: -90.515979 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -123.716019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.716019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.716019 (E_RNA) where: Base-Base interactions energy: -45.532 where: short stacking energy: -33.536 Base-Backbone interact. energy: -0.843 local terms energy: -77.341523 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -21.271 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -10.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -118.481671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.481671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.481671 (E_RNA) where: Base-Base interactions energy: -39.224 where: short stacking energy: -30.732 Base-Backbone interact. energy: -0.543 local terms energy: -78.714872 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -9.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -111.524979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.524979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.524979 (E_RNA) where: Base-Base interactions energy: -46.748 where: short stacking energy: -23.882 Base-Backbone interact. energy: -0.504 local terms energy: -64.272720 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -9.865 flat angles P-C4'-P energy: -9.237 tors. eta vs tors. theta energy: -0.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -394.468067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.468067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.468067 (E_RNA) where: Base-Base interactions energy: -265.400 where: short stacking energy: -123.868 Base-Backbone interact. energy: -0.006 local terms energy: -129.061708 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -38.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -387.824309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.824309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.824309 (E_RNA) where: Base-Base interactions energy: -262.730 where: short stacking energy: -115.695 Base-Backbone interact. energy: -1.180 local terms energy: -123.914351 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.564 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: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -378.654793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.654793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.654793 (E_RNA) where: Base-Base interactions energy: -261.894 where: short stacking energy: -107.628 Base-Backbone interact. energy: -0.619 local terms energy: -116.141412 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -34.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -363.132811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.132811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.132811 (E_RNA) where: Base-Base interactions energy: -254.647 where: short stacking energy: -101.806 Base-Backbone interact. energy: -0.261 local terms energy: -108.224540 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -34.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -360.173101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.173101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.173101 (E_RNA) where: Base-Base interactions energy: -245.701 where: short stacking energy: -100.765 Base-Backbone interact. energy: -0.095 local terms energy: -114.377143 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -29.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -363.874027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.874027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.874027 (E_RNA) where: Base-Base interactions energy: -241.238 where: short stacking energy: -104.352 Base-Backbone interact. energy: -0.006 local terms energy: -122.629918 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -24.652 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -35.271 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: 441 Temperature: 1.200000 Total energy: -268.111250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.111250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.111250 (E_RNA) where: Base-Base interactions energy: -173.978 where: short stacking energy: -74.501 Base-Backbone interact. energy: -0.279 local terms energy: -93.854106 where: bonds (distance) C4'-P energy: -15.340 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -21.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -123.155673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.155673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.155673 (E_RNA) where: Base-Base interactions energy: -51.017 where: short stacking energy: -44.809 Base-Backbone interact. energy: -0.363 local terms energy: -71.775558 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -3.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -104.492038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.492038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.492038 (E_RNA) where: Base-Base interactions energy: -33.825 where: short stacking energy: -29.889 Base-Backbone interact. energy: -0.313 local terms energy: -70.353516 where: bonds (distance) C4'-P energy: -17.795 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -21.135 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -3.431 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: 6 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -113.263158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.263158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.263158 (E_RNA) where: Base-Base interactions energy: -46.787 where: short stacking energy: -46.782 Base-Backbone interact. energy: -0.510 local terms energy: -65.967022 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -14.074 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: 1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -396.186327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.186327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.186327 (E_RNA) where: Base-Base interactions energy: -270.256 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.683 local terms energy: -125.247262 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -379.597268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.597268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.597268 (E_RNA) where: Base-Base interactions energy: -259.384 where: short stacking energy: -112.997 Base-Backbone interact. energy: -0.198 local terms energy: -120.014909 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -19.263 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: 442 Temperature: 1.000000 Total energy: -378.946077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.946077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.946077 (E_RNA) where: Base-Base interactions energy: -264.928 where: short stacking energy: -127.974 Base-Backbone interact. energy: -0.509 local terms energy: -113.508976 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -38.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -365.884534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.884534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.884534 (E_RNA) where: Base-Base interactions energy: -249.710 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.330 local terms energy: -115.844524 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -30.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -359.418331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.418331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.418331 (E_RNA) where: Base-Base interactions energy: -239.765 where: short stacking energy: -104.237 Base-Backbone interact. energy: -0.012 local terms energy: -119.641637 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -34.940 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: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -354.580938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.580938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.580938 (E_RNA) where: Base-Base interactions energy: -238.241 where: short stacking energy: -107.700 Base-Backbone interact. energy: -0.161 local terms energy: -116.178867 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -28.826 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -31.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -234.691497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.691497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.691497 (E_RNA) where: Base-Base interactions energy: -152.230 where: short stacking energy: -77.059 Base-Backbone interact. energy: 0.425 local terms energy: -82.886652 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -14.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -130.517483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.517483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.517483 (E_RNA) where: Base-Base interactions energy: -43.291 where: short stacking energy: -36.374 Base-Backbone interact. energy: -0.189 local terms energy: -87.037224 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -16.558 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: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -114.265264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.265264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.265264 (E_RNA) where: Base-Base interactions energy: -39.973 where: short stacking energy: -36.536 Base-Backbone interact. energy: -0.753 local terms energy: -73.538850 where: bonds (distance) C4'-P energy: -13.627 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -9.855 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: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -105.305098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.305098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.305098 (E_RNA) where: Base-Base interactions energy: -31.980 where: short stacking energy: -29.507 Base-Backbone interact. energy: -0.243 local terms energy: -73.081789 where: bonds (distance) C4'-P energy: -18.388 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -8.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -389.876423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.876423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.876423 (E_RNA) where: Base-Base interactions energy: -253.322 where: short stacking energy: -118.307 Base-Backbone interact. energy: -0.012 local terms energy: -136.542219 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -22.755 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: 2, replica: 7 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -380.210639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.210639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.210639 (E_RNA) where: Base-Base interactions energy: -256.661 where: short stacking energy: -114.464 Base-Backbone interact. energy: -0.093 local terms energy: -123.456797 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -34.535 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: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -383.145724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.145724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.145724 (E_RNA) where: Base-Base interactions energy: -265.244 where: short stacking energy: -118.055 Base-Backbone interact. energy: -0.423 local terms energy: -117.478878 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -26.818 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -37.703 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: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -371.907628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.907628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.907628 (E_RNA) where: Base-Base interactions energy: -256.950 where: short stacking energy: -114.059 Base-Backbone interact. energy: -0.392 local terms energy: -114.565826 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -36.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -357.123092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.123092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.123092 (E_RNA) where: Base-Base interactions energy: -247.786 where: short stacking energy: -111.392 Base-Backbone interact. energy: -0.111 local terms energy: -109.226064 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -322.344125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.344125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.344125 (E_RNA) where: Base-Base interactions energy: -221.009 where: short stacking energy: -95.203 Base-Backbone interact. energy: -0.006 local terms energy: -101.329387 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -6.966 tors. eta vs tors. theta energy: -28.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -234.916146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.916146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.916146 (E_RNA) where: Base-Base interactions energy: -146.044 where: short stacking energy: -70.380 Base-Backbone interact. energy: -0.241 local terms energy: -88.631701 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -17.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -142.731214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.731214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.731214 (E_RNA) where: Base-Base interactions energy: -55.933 where: short stacking energy: -47.360 Base-Backbone interact. energy: -1.144 local terms energy: -85.654684 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -14.443 flat angles P-C4'-P energy: -14.045 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -112.914111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.914111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.914111 (E_RNA) where: Base-Base interactions energy: -42.413 where: short stacking energy: -34.468 Base-Backbone interact. energy: -0.232 local terms energy: -70.268977 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: 1.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -110.996199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.996199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.996199 (E_RNA) where: Base-Base interactions energy: -32.183 where: short stacking energy: -32.502 Base-Backbone interact. energy: -0.988 local terms energy: -77.824999 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -5.971 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: 9 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -390.494073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.494073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.494073 (E_RNA) where: Base-Base interactions energy: -262.378 where: short stacking energy: -123.031 Base-Backbone interact. energy: -0.068 local terms energy: -128.047958 where: bonds (distance) C4'-P energy: -23.760 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -378.055457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.055457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.055457 (E_RNA) where: Base-Base interactions energy: -268.397 where: short stacking energy: -122.196 Base-Backbone interact. energy: 0.268 local terms energy: -109.925885 where: bonds (distance) C4'-P energy: -18.068 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -33.136 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: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -376.593863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.593863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.593863 (E_RNA) where: Base-Base interactions energy: -259.181 where: short stacking energy: -113.468 Base-Backbone interact. energy: -0.744 local terms energy: -116.668840 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -368.167861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.167861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.167861 (E_RNA) where: Base-Base interactions energy: -258.347 where: short stacking energy: -114.511 Base-Backbone interact. energy: -0.263 local terms energy: -109.557878 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -25.149 flat angles P-C4'-P energy: -9.332 tors. eta vs tors. theta energy: -33.747 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: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -358.634009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.634009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.634009 (E_RNA) where: Base-Base interactions energy: -241.879 where: short stacking energy: -112.238 Base-Backbone interact. energy: 1.167 local terms energy: -117.922256 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -295.148392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.148392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.148392 (E_RNA) where: Base-Base interactions energy: -196.043 where: short stacking energy: -77.342 Base-Backbone interact. energy: 0.780 local terms energy: -99.886015 where: bonds (distance) C4'-P energy: -21.819 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -17.490 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -24.605 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: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -235.230171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.230171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.230171 (E_RNA) where: Base-Base interactions energy: -159.237 where: short stacking energy: -65.560 Base-Backbone interact. energy: -0.528 local terms energy: -75.464978 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -16.365 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -9.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -131.211435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.211435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.211435 (E_RNA) where: Base-Base interactions energy: -59.333 where: short stacking energy: -41.676 Base-Backbone interact. energy: -0.729 local terms energy: -71.149751 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -12.334 flat angles P-C4'-P energy: -15.467 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: 9, replica: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -115.570814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.570814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.570814 (E_RNA) where: Base-Base interactions energy: -32.979 where: short stacking energy: -31.939 Base-Backbone interact. energy: -0.802 local terms energy: -81.789494 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.095 tors. eta vs tors. theta energy: 2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -117.487653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.487653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.487653 (E_RNA) where: Base-Base interactions energy: -45.180 where: short stacking energy: -38.431 Base-Backbone interact. energy: 0.042 local terms energy: -72.349054 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -2.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -393.457830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.457830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.457830 (E_RNA) where: Base-Base interactions energy: -266.053 where: short stacking energy: -115.039 Base-Backbone interact. energy: -0.899 local terms energy: -126.505422 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -36.423 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: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -383.216415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.216415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.216415 (E_RNA) where: Base-Base interactions energy: -262.222 where: short stacking energy: -118.505 Base-Backbone interact. energy: -0.856 local terms energy: -120.139349 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.880 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -386.585649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.585649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.585649 (E_RNA) where: Base-Base interactions energy: -260.535 where: short stacking energy: -115.193 Base-Backbone interact. energy: -0.025 local terms energy: -126.025667 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -19.109 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: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -362.515304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.515304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.515304 (E_RNA) where: Base-Base interactions energy: -245.801 where: short stacking energy: -108.522 Base-Backbone interact. energy: 0.166 local terms energy: -116.880696 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -34.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -356.299937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.299937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.299937 (E_RNA) where: Base-Base interactions energy: -238.662 where: short stacking energy: -103.701 Base-Backbone interact. energy: -0.346 local terms energy: -117.292194 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -35.706 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: 3 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -314.344081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.344081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.344081 (E_RNA) where: Base-Base interactions energy: -207.809 where: short stacking energy: -95.426 Base-Backbone interact. energy: -0.007 local terms energy: -106.528261 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -29.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -223.760101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.760101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.760101 (E_RNA) where: Base-Base interactions energy: -144.314 where: short stacking energy: -60.273 Base-Backbone interact. energy: -1.159 local terms energy: -78.286765 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -11.012 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -136.306225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.306225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.306225 (E_RNA) where: Base-Base interactions energy: -55.517 where: short stacking energy: -40.408 Base-Backbone interact. energy: -2.298 local terms energy: -78.490558 where: bonds (distance) C4'-P energy: -27.057 bonds (distance) P-C4' energy: -20.280 flat angles C4'-P-C4' energy: -18.442 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -1.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -143.990390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.990390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.990390 (E_RNA) where: Base-Base interactions energy: -64.434 where: short stacking energy: -43.613 Base-Backbone interact. energy: -0.178 local terms energy: -79.378938 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -14.101 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -12.143 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: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -107.644925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.644925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.644925 (E_RNA) where: Base-Base interactions energy: -37.334 where: short stacking energy: -37.199 Base-Backbone interact. energy: -0.309 local terms energy: -70.001174 where: bonds (distance) C4'-P energy: -19.650 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -12.406 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: -4.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -399.203042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.203042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.203042 (E_RNA) where: Base-Base interactions energy: -272.768 where: short stacking energy: -117.574 Base-Backbone interact. energy: -0.239 local terms energy: -126.195461 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -26.324 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -35.636 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: 9 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -385.420269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.420269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.420269 (E_RNA) where: Base-Base interactions energy: -268.298 where: short stacking energy: -121.139 Base-Backbone interact. energy: -1.033 local terms energy: -116.088573 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -24.892 flat angles P-C4'-P energy: -12.533 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: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -374.781780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.781780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.781780 (E_RNA) where: Base-Base interactions energy: -260.612 where: short stacking energy: -113.609 Base-Backbone interact. energy: -0.135 local terms energy: -114.035496 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -19.996 flat angles P-C4'-P energy: -18.074 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: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -381.061607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.061607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.061607 (E_RNA) where: Base-Base interactions energy: -265.232 where: short stacking energy: -117.656 Base-Backbone interact. energy: -0.196 local terms energy: -115.634379 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -14.104 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: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -356.197971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.197971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.197971 (E_RNA) where: Base-Base interactions energy: -238.344 where: short stacking energy: -103.359 Base-Backbone interact. energy: -0.042 local terms energy: -117.812300 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -30.225 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: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -321.674828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.674828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.674828 (E_RNA) where: Base-Base interactions energy: -204.807 where: short stacking energy: -92.179 Base-Backbone interact. energy: 0.835 local terms energy: -117.702836 where: bonds (distance) C4'-P energy: -26.080 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -29.770 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: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -242.667470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.667470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.667470 (E_RNA) where: Base-Base interactions energy: -156.763 where: short stacking energy: -75.878 Base-Backbone interact. energy: -0.617 local terms energy: -85.286693 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -16.626 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -22.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -125.776935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.776935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.776935 (E_RNA) where: Base-Base interactions energy: -52.423 where: short stacking energy: -31.777 Base-Backbone interact. energy: -0.660 local terms energy: -72.694000 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -8.013 tors. eta vs tors. theta energy: -4.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -112.045720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.045720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.045720 (E_RNA) where: Base-Base interactions energy: -37.748 where: short stacking energy: -37.073 Base-Backbone interact. energy: -0.357 local terms energy: -73.940673 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -14.595 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -135.760259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.760259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.760259 (E_RNA) where: Base-Base interactions energy: -76.994 where: short stacking energy: -41.522 Base-Backbone interact. energy: -0.992 local terms energy: -57.775023 where: bonds (distance) C4'-P energy: -15.711 bonds (distance) P-C4' energy: -17.006 flat angles C4'-P-C4' energy: -11.989 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -1.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -392.297456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.297456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.297456 (E_RNA) where: Base-Base interactions energy: -265.214 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.003 local terms energy: -127.080131 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -396.010338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.010338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.010338 (E_RNA) where: Base-Base interactions energy: -268.472 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.007 local terms energy: -127.531475 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -377.543463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.543463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.543463 (E_RNA) where: Base-Base interactions energy: -247.453 where: short stacking energy: -111.362 Base-Backbone interact. energy: -0.555 local terms energy: -129.534719 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -34.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -368.887724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.887724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.887724 (E_RNA) where: Base-Base interactions energy: -256.115 where: short stacking energy: -111.583 Base-Backbone interact. energy: -0.864 local terms energy: -111.908569 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -33.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -351.294942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.294942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.294942 (E_RNA) where: Base-Base interactions energy: -249.177 where: short stacking energy: -107.274 Base-Backbone interact. energy: -0.507 local terms energy: -101.610804 where: bonds (distance) C4'-P energy: -20.365 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -12.881 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: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -332.569900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.569900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.569900 (E_RNA) where: Base-Base interactions energy: -224.497 where: short stacking energy: -99.181 Base-Backbone interact. energy: -0.012 local terms energy: -108.061122 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -29.506 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: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -235.129294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.129294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.129294 (E_RNA) where: Base-Base interactions energy: -151.494 where: short stacking energy: -64.513 Base-Backbone interact. energy: -0.709 local terms energy: -82.926212 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -15.290 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: 6 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -122.728690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.728690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.728690 (E_RNA) where: Base-Base interactions energy: -45.944 where: short stacking energy: -41.535 Base-Backbone interact. energy: -0.349 local terms energy: -76.435500 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -10.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -117.214155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.214155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.214155 (E_RNA) where: Base-Base interactions energy: -43.724 where: short stacking energy: -43.286 Base-Backbone interact. energy: -0.031 local terms energy: -73.458616 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -9.667 tors. eta vs tors. theta energy: -8.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -102.963162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.963162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.963162 (E_RNA) where: Base-Base interactions energy: -38.910 where: short stacking energy: -30.461 Base-Backbone interact. energy: -0.218 local terms energy: -63.835584 where: bonds (distance) C4'-P energy: -15.640 bonds (distance) P-C4' energy: -14.080 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -5.726 tors. eta vs tors. theta energy: -7.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -390.372387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.372387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.372387 (E_RNA) where: Base-Base interactions energy: -260.740 where: short stacking energy: -117.070 Base-Backbone interact. energy: -1.021 local terms energy: -128.612041 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -36.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -386.088526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.088526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.088526 (E_RNA) where: Base-Base interactions energy: -259.907 where: short stacking energy: -111.208 Base-Backbone interact. energy: 0.165 local terms energy: -126.345754 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -372.530732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.530732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.530732 (E_RNA) where: Base-Base interactions energy: -250.875 where: short stacking energy: -112.917 Base-Backbone interact. energy: -0.002 local terms energy: -121.653745 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -34.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -373.128719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.128719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.128719 (E_RNA) where: Base-Base interactions energy: -254.763 where: short stacking energy: -112.895 Base-Backbone interact. energy: 2.229 local terms energy: -120.594380 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -362.987371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.987371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.987371 (E_RNA) where: Base-Base interactions energy: -249.639 where: short stacking energy: -107.157 Base-Backbone interact. energy: -0.003 local terms energy: -113.345458 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -29.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -354.927824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.927824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.927824 (E_RNA) where: Base-Base interactions energy: -236.652 where: short stacking energy: -107.515 Base-Backbone interact. energy: -2.621 local terms energy: -115.655085 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -36.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -255.108536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.108536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.108536 (E_RNA) where: Base-Base interactions energy: -163.521 where: short stacking energy: -79.884 Base-Backbone interact. energy: -0.581 local terms energy: -91.006548 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -18.813 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -118.417965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.417965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.417965 (E_RNA) where: Base-Base interactions energy: -38.429 where: short stacking energy: -38.429 Base-Backbone interact. energy: -0.274 local terms energy: -79.715772 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -20.740 flat angles P-C4'-P energy: -11.539 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: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -120.952354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.952354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.952354 (E_RNA) where: Base-Base interactions energy: -47.965 where: short stacking energy: -40.776 Base-Backbone interact. energy: -0.331 local terms energy: -72.656091 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -5.772 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: 10, replica: 1 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -103.185613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.185613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.185613 (E_RNA) where: Base-Base interactions energy: -45.371 where: short stacking energy: -31.450 Base-Backbone interact. energy: 0.097 local terms energy: -57.912453 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -16.335 flat angles C4'-P-C4' energy: -13.079 flat angles P-C4'-P energy: -7.171 tors. eta vs tors. theta energy: -2.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -393.327859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.327859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.327859 (E_RNA) where: Base-Base interactions energy: -267.162 where: short stacking energy: -118.880 Base-Backbone interact. energy: -0.083 local terms energy: -126.082481 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -34.963 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -389.051383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.051383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.051383 (E_RNA) where: Base-Base interactions energy: -259.270 where: short stacking energy: -123.292 Base-Backbone interact. energy: -0.667 local terms energy: -129.114396 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -27.216 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -37.096 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: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -386.429614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.429614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.429614 (E_RNA) where: Base-Base interactions energy: -265.519 where: short stacking energy: -120.629 Base-Backbone interact. energy: -0.016 local terms energy: -120.894544 where: bonds (distance) C4'-P energy: -15.512 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -370.047316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.047316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.047316 (E_RNA) where: Base-Base interactions energy: -245.930 where: short stacking energy: -108.817 Base-Backbone interact. energy: -1.056 local terms energy: -123.061168 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -34.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -346.477430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.477430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.477430 (E_RNA) where: Base-Base interactions energy: -238.856 where: short stacking energy: -103.047 Base-Backbone interact. energy: -0.656 local terms energy: -106.965263 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -14.012 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -30.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -358.554126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.554126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.554126 (E_RNA) where: Base-Base interactions energy: -245.298 where: short stacking energy: -107.149 Base-Backbone interact. energy: -0.002 local terms energy: -113.254516 where: bonds (distance) C4'-P energy: -24.217 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.449 tors. eta vs tors. theta energy: -31.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -222.817813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.817813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.817813 (E_RNA) where: Base-Base interactions energy: -138.507 where: short stacking energy: -61.915 Base-Backbone interact. energy: -0.488 local terms energy: -83.823289 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -9.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -119.287267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.287267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.287267 (E_RNA) where: Base-Base interactions energy: -52.883 where: short stacking energy: -46.596 Base-Backbone interact. energy: -0.187 local terms energy: -66.217968 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -16.050 flat angles P-C4'-P energy: -1.751 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -114.422635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.422635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.422635 (E_RNA) where: Base-Base interactions energy: -35.129 where: short stacking energy: -29.859 Base-Backbone interact. energy: -0.305 local terms energy: -78.989075 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -13.829 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -6.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -119.211531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.211531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.211531 (E_RNA) where: Base-Base interactions energy: -41.970 where: short stacking energy: -40.068 Base-Backbone interact. energy: -0.149 local terms energy: -77.092672 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -17.117 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -4.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -392.687385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.687385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.687385 (E_RNA) where: Base-Base interactions energy: -264.368 where: short stacking energy: -118.485 Base-Backbone interact. energy: -0.730 local terms energy: -127.588691 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -16.391 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: 2, replica: 7 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -372.385179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.385179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.385179 (E_RNA) where: Base-Base interactions energy: -259.184 where: short stacking energy: -115.934 Base-Backbone interact. energy: -1.256 local terms energy: -111.945487 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -380.145866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.145866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.145866 (E_RNA) where: Base-Base interactions energy: -253.857 where: short stacking energy: -111.151 Base-Backbone interact. energy: -0.685 local terms energy: -125.603747 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -35.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -374.434060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.434060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.434060 (E_RNA) where: Base-Base interactions energy: -249.501 where: short stacking energy: -113.088 Base-Backbone interact. energy: -0.978 local terms energy: -123.955512 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -33.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -355.240420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.240420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.240420 (E_RNA) where: Base-Base interactions energy: -239.895 where: short stacking energy: -107.152 Base-Backbone interact. energy: -0.023 local terms energy: -115.322094 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -24.979 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -30.380 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: 4 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -354.296254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.296254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.296254 (E_RNA) where: Base-Base interactions energy: -237.953 where: short stacking energy: -106.457 Base-Backbone interact. energy: -0.357 local terms energy: -115.986112 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -32.997 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: 8 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -247.102898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.102898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.102898 (E_RNA) where: Base-Base interactions energy: -159.547 where: short stacking energy: -63.468 Base-Backbone interact. energy: -0.498 local terms energy: -87.057603 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -9.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -114.639216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.639216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.639216 (E_RNA) where: Base-Base interactions energy: -52.984 where: short stacking energy: -29.251 Base-Backbone interact. energy: 0.652 local terms energy: -62.307897 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -10.085 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: 9, replica: 6 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -111.436990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.436990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.436990 (E_RNA) where: Base-Base interactions energy: -43.331 where: short stacking energy: -36.163 Base-Backbone interact. energy: 0.979 local terms energy: -69.085446 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: 4.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -112.941928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.941928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.941928 (E_RNA) where: Base-Base interactions energy: -54.525 where: short stacking energy: -36.768 Base-Backbone interact. energy: -0.294 local terms energy: -58.123364 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -15.474 flat angles P-C4'-P energy: -4.447 tors. eta vs tors. theta energy: -1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -405.310200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.310200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.310200 (E_RNA) where: Base-Base interactions energy: -281.169 where: short stacking energy: -120.294 Base-Backbone interact. energy: -0.508 local terms energy: -123.632557 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -384.041343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.041343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.041343 (E_RNA) where: Base-Base interactions energy: -272.184 where: short stacking energy: -120.167 Base-Backbone interact. energy: -0.395 local terms energy: -111.462475 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -19.208 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: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -383.409682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.409682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.409682 (E_RNA) where: Base-Base interactions energy: -256.239 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.864 local terms energy: -126.306838 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -23.515 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -38.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -372.142255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.142255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.142255 (E_RNA) where: Base-Base interactions energy: -250.409 where: short stacking energy: -102.618 Base-Backbone interact. energy: -0.088 local terms energy: -121.645258 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -367.952350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.952350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.952350 (E_RNA) where: Base-Base interactions energy: -246.753 where: short stacking energy: -110.523 Base-Backbone interact. energy: -0.004 local terms energy: -121.195775 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -18.579 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: 6, replica: 4 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -357.384904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.384904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.384904 (E_RNA) where: Base-Base interactions energy: -252.751 where: short stacking energy: -108.430 Base-Backbone interact. energy: 1.003 local terms energy: -105.636572 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -17.751 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: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -238.131466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.131466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.131466 (E_RNA) where: Base-Base interactions energy: -145.269 where: short stacking energy: -63.994 Base-Backbone interact. energy: -0.388 local terms energy: -92.474557 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -16.395 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -17.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -112.773734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.773734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.773734 (E_RNA) where: Base-Base interactions energy: -35.640 where: short stacking energy: -35.414 Base-Backbone interact. energy: 1.571 local terms energy: -78.704896 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -17.904 flat angles P-C4'-P energy: -9.095 tors. eta vs tors. theta energy: -6.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -107.617771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.617771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.617771 (E_RNA) where: Base-Base interactions energy: -41.449 where: short stacking energy: -31.094 Base-Backbone interact. energy: -0.352 local terms energy: -65.816334 where: bonds (distance) C4'-P energy: -12.961 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -11.836 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -148.351783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.351783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.351783 (E_RNA) where: Base-Base interactions energy: -75.304 where: short stacking energy: -45.285 Base-Backbone interact. energy: -0.482 local terms energy: -72.566440 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -15.937 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -7.196 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: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -398.091048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.091048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.091048 (E_RNA) where: Base-Base interactions energy: -273.635 where: short stacking energy: -119.044 Base-Backbone interact. energy: -0.455 local terms energy: -124.001262 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -20.975 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -20.054 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: 2, replica: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -389.856588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.856588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.856588 (E_RNA) where: Base-Base interactions energy: -275.999 where: short stacking energy: -123.207 Base-Backbone interact. energy: -0.003 local terms energy: -113.855408 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -14.502 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: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -367.003527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.003527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.003527 (E_RNA) where: Base-Base interactions energy: -259.293 where: short stacking energy: -106.180 Base-Backbone interact. energy: -0.015 local terms energy: -107.695888 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -14.431 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -34.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -370.796966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.796966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.796966 (E_RNA) where: Base-Base interactions energy: -251.595 where: short stacking energy: -111.601 Base-Backbone interact. energy: -0.289 local terms energy: -118.913308 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -31.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -364.800579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.800579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.800579 (E_RNA) where: Base-Base interactions energy: -249.192 where: short stacking energy: -111.765 Base-Backbone interact. energy: 0.248 local terms energy: -115.856676 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -364.073147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.073147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.073147 (E_RNA) where: Base-Base interactions energy: -250.154 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.398 local terms energy: -113.521319 where: bonds (distance) C4'-P energy: -17.996 bonds (distance) P-C4' energy: -20.125 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -260.664175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.664175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.664175 (E_RNA) where: Base-Base interactions energy: -170.044 where: short stacking energy: -77.856 Base-Backbone interact. energy: 0.573 local terms energy: -91.193464 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -23.615 flat angles P-C4'-P energy: -10.038 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: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -127.199284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.199284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.199284 (E_RNA) where: Base-Base interactions energy: -50.585 where: short stacking energy: -38.344 Base-Backbone interact. energy: -0.360 local terms energy: -76.254745 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -9.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -117.064715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.064715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.064715 (E_RNA) where: Base-Base interactions energy: -37.717 where: short stacking energy: -31.574 Base-Backbone interact. energy: -0.166 local terms energy: -79.182281 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -5.588 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: 452 Temperature: 1.350000 Total energy: -110.443438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.443438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.443438 (E_RNA) where: Base-Base interactions energy: -44.344 where: short stacking energy: -42.675 Base-Backbone interact. energy: -0.147 local terms energy: -65.952259 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -6.412 tors. eta vs tors. theta energy: -4.740 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: 453 Temperature: 0.900000 Total energy: -398.455166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.455166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.455166 (E_RNA) where: Base-Base interactions energy: -273.694 where: short stacking energy: -122.776 Base-Backbone interact. energy: -0.122 local terms energy: -124.639563 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -35.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -384.549619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.549619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.549619 (E_RNA) where: Base-Base interactions energy: -265.934 where: short stacking energy: -106.306 Base-Backbone interact. energy: -0.411 local terms energy: -118.205016 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -36.556 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: 3, replica: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -369.794160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.794160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.794160 (E_RNA) where: Base-Base interactions energy: -255.174 where: short stacking energy: -114.223 Base-Backbone interact. energy: -0.018 local terms energy: -114.602293 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -31.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -376.248379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.248379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.248379 (E_RNA) where: Base-Base interactions energy: -259.983 where: short stacking energy: -117.244 Base-Backbone interact. energy: -0.007 local terms energy: -116.258960 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -22.613 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -36.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -364.215756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.215756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.215756 (E_RNA) where: Base-Base interactions energy: -248.425 where: short stacking energy: -120.922 Base-Backbone interact. energy: -0.402 local terms energy: -115.389545 where: bonds (distance) C4'-P energy: -16.842 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -16.987 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: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -352.721372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.721372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.721372 (E_RNA) where: Base-Base interactions energy: -242.349 where: short stacking energy: -102.473 Base-Backbone interact. energy: -0.028 local terms energy: -110.344503 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -14.104 tors. eta vs tors. theta energy: -30.969 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: 453 Temperature: 1.200000 Total energy: -236.195058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.195058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.195058 (E_RNA) where: Base-Base interactions energy: -145.306 where: short stacking energy: -54.935 Base-Backbone interact. energy: -0.126 local terms energy: -90.762515 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -15.470 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: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -121.323699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.323699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.323699 (E_RNA) where: Base-Base interactions energy: -46.745 where: short stacking energy: -45.151 Base-Backbone interact. energy: -0.819 local terms energy: -73.760104 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -13.814 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -5.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -111.989989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.989989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.989989 (E_RNA) where: Base-Base interactions energy: -41.920 where: short stacking energy: -40.329 Base-Backbone interact. energy: 0.561 local terms energy: -70.630743 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -13.299 flat angles C4'-P-C4' energy: -15.918 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -11.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -114.057041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.057041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.057041 (E_RNA) where: Base-Base interactions energy: -30.791 where: short stacking energy: -28.244 Base-Backbone interact. energy: 2.739 local terms energy: -86.005639 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -5.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -396.353584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.353584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.353584 (E_RNA) where: Base-Base interactions energy: -266.658 where: short stacking energy: -118.857 Base-Backbone interact. energy: -0.760 local terms energy: -128.935282 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -39.252 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: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -395.950764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.950764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.950764 (E_RNA) where: Base-Base interactions energy: -262.889 where: short stacking energy: -123.384 Base-Backbone interact. energy: -0.160 local terms energy: -132.901836 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -380.205237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.205237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.205237 (E_RNA) where: Base-Base interactions energy: -260.288 where: short stacking energy: -116.585 Base-Backbone interact. energy: -0.177 local terms energy: -119.740075 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -26.147 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -35.719 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: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -371.722704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.722704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.722704 (E_RNA) where: Base-Base interactions energy: -258.691 where: short stacking energy: -111.153 Base-Backbone interact. energy: -0.664 local terms energy: -112.367724 where: bonds (distance) C4'-P energy: -15.584 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -358.819352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.819352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.819352 (E_RNA) where: Base-Base interactions energy: -249.550 where: short stacking energy: -107.699 Base-Backbone interact. energy: -0.006 local terms energy: -109.263609 where: bonds (distance) C4'-P energy: -16.148 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -14.853 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: 6, replica: 9 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -360.850981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.850981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.850981 (E_RNA) where: Base-Base interactions energy: -238.774 where: short stacking energy: -109.727 Base-Backbone interact. energy: -0.407 local terms energy: -121.670104 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -248.768314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.768314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.768314 (E_RNA) where: Base-Base interactions energy: -155.890 where: short stacking energy: -67.354 Base-Backbone interact. energy: -0.249 local terms energy: -92.629555 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -13.307 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: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -138.429216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.429216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.429216 (E_RNA) where: Base-Base interactions energy: -57.584 where: short stacking energy: -53.917 Base-Backbone interact. energy: -1.168 local terms energy: -79.677270 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -10.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -112.478140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.478140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.478140 (E_RNA) where: Base-Base interactions energy: -46.461 where: short stacking energy: -33.879 Base-Backbone interact. energy: -0.166 local terms energy: -65.850508 where: bonds (distance) C4'-P energy: -17.269 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -8.280 tors. eta vs tors. theta energy: -3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -100.002671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.002671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.002671 (E_RNA) where: Base-Base interactions energy: -23.845 where: short stacking energy: -22.235 Base-Backbone interact. energy: -0.428 local terms energy: -75.730185 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -0.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -386.265444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.265444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.265444 (E_RNA) where: Base-Base interactions energy: -260.802 where: short stacking energy: -113.959 Base-Backbone interact. energy: -0.071 local terms energy: -125.392643 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -34.753 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: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -390.606571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.606571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.606571 (E_RNA) where: Base-Base interactions energy: -267.282 where: short stacking energy: -128.469 Base-Backbone interact. energy: -0.394 local terms energy: -122.930765 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -18.003 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: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -386.748314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.748314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.748314 (E_RNA) where: Base-Base interactions energy: -253.671 where: short stacking energy: -111.130 Base-Backbone interact. energy: -0.731 local terms energy: -132.346512 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -360.249415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.249415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.249415 (E_RNA) where: Base-Base interactions energy: -242.334 where: short stacking energy: -101.166 Base-Backbone interact. energy: -0.012 local terms energy: -117.902990 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -23.132 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -372.170662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.170662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.170662 (E_RNA) where: Base-Base interactions energy: -244.147 where: short stacking energy: -108.764 Base-Backbone interact. energy: -0.854 local terms energy: -127.170005 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -24.250 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -340.116374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.116374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.116374 (E_RNA) where: Base-Base interactions energy: -233.648 where: short stacking energy: -105.312 Base-Backbone interact. energy: -0.805 local terms energy: -105.662498 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -13.687 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -16.224 tors. eta vs tors. theta energy: -31.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -288.858830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.858830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.858830 (E_RNA) where: Base-Base interactions energy: -195.639 where: short stacking energy: -85.817 Base-Backbone interact. energy: -0.674 local terms energy: -92.545593 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -18.226 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -17.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -112.803226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.803226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.803226 (E_RNA) where: Base-Base interactions energy: -42.824 where: short stacking energy: -36.843 Base-Backbone interact. energy: -0.360 local terms energy: -69.618674 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -15.162 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -2.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -119.673217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.673217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.673217 (E_RNA) where: Base-Base interactions energy: -55.809 where: short stacking energy: -34.492 Base-Backbone interact. energy: -0.441 local terms energy: -63.423197 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -13.767 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -12.064 tors. eta vs tors. theta energy: 7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -104.285762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.285762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.285762 (E_RNA) where: Base-Base interactions energy: -47.319 where: short stacking energy: -44.316 Base-Backbone interact. energy: -0.137 local terms energy: -56.830116 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -12.141 flat angles C4'-P-C4' energy: -14.425 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -6.738 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: 1, replica: 10 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -392.096116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.096116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.096116 (E_RNA) where: Base-Base interactions energy: -262.431 where: short stacking energy: -123.034 Base-Backbone interact. energy: -0.026 local terms energy: -129.639093 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -38.064 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: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -369.755454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.755454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.755454 (E_RNA) where: Base-Base interactions energy: -245.652 where: short stacking energy: -112.714 Base-Backbone interact. energy: -0.011 local terms energy: -124.092126 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -34.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -381.355689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.355689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.355689 (E_RNA) where: Base-Base interactions energy: -261.275 where: short stacking energy: -119.787 Base-Backbone interact. energy: 2.062 local terms energy: -122.143017 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -34.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -363.395006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.395006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.395006 (E_RNA) where: Base-Base interactions energy: -243.691 where: short stacking energy: -105.269 Base-Backbone interact. energy: -0.232 local terms energy: -119.471867 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -352.889020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.889020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.889020 (E_RNA) where: Base-Base interactions energy: -234.782 where: short stacking energy: -102.885 Base-Backbone interact. energy: -0.001 local terms energy: -118.106458 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -14.435 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: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -314.108085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.108085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.108085 (E_RNA) where: Base-Base interactions energy: -214.791 where: short stacking energy: -89.012 Base-Backbone interact. energy: -0.021 local terms energy: -99.295380 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -315.540838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.540838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.540838 (E_RNA) where: Base-Base interactions energy: -214.050 where: short stacking energy: -84.968 Base-Backbone interact. energy: -0.098 local terms energy: -101.393724 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -13.483 tors. eta vs tors. theta energy: -25.863 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: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -122.107623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.107623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.107623 (E_RNA) where: Base-Base interactions energy: -48.683 where: short stacking energy: -45.032 Base-Backbone interact. energy: -0.125 local terms energy: -73.299699 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -18.451 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -115.590089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.590089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.590089 (E_RNA) where: Base-Base interactions energy: -36.696 where: short stacking energy: -36.417 Base-Backbone interact. energy: -0.085 local terms energy: -78.808488 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -20.166 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -5.520 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: 456 Temperature: 1.350000 Total energy: -101.927800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.927800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.927800 (E_RNA) where: Base-Base interactions energy: -32.636 where: short stacking energy: -32.636 Base-Backbone interact. energy: 2.321 local terms energy: -71.612799 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -17.167 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -14.391 tors. eta vs tors. theta energy: -1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -389.841809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.841809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.841809 (E_RNA) where: Base-Base interactions energy: -264.663 where: short stacking energy: -116.133 Base-Backbone interact. energy: -0.413 local terms energy: -124.766220 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -394.579934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.579934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.579934 (E_RNA) where: Base-Base interactions energy: -275.294 where: short stacking energy: -116.042 Base-Backbone interact. energy: -0.001 local terms energy: -119.284953 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -19.478 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: 3, replica: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -375.823354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.823354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.823354 (E_RNA) where: Base-Base interactions energy: -254.249 where: short stacking energy: -108.413 Base-Backbone interact. energy: -0.062 local terms energy: -121.512349 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -18.088 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -369.437648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.437648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.437648 (E_RNA) where: Base-Base interactions energy: -249.549 where: short stacking energy: -109.811 Base-Backbone interact. energy: -0.141 local terms energy: -119.747459 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -360.731406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.731406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.731406 (E_RNA) where: Base-Base interactions energy: -249.636 where: short stacking energy: -106.758 Base-Backbone interact. energy: -0.007 local terms energy: -111.088002 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -31.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -309.573154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.573154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.573154 (E_RNA) where: Base-Base interactions energy: -214.252 where: short stacking energy: -89.716 Base-Backbone interact. energy: 0.156 local terms energy: -95.477846 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -7.472 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: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -323.532238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.532238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.532238 (E_RNA) where: Base-Base interactions energy: -215.659 where: short stacking energy: -95.777 Base-Backbone interact. energy: -0.053 local terms energy: -107.819898 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -26.053 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: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -123.892748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.892748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.892748 (E_RNA) where: Base-Base interactions energy: -44.054 where: short stacking energy: -41.449 Base-Backbone interact. energy: 3.361 local terms energy: -83.200192 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -126.938019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.938019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.938019 (E_RNA) where: Base-Base interactions energy: -45.749 where: short stacking energy: -33.956 Base-Backbone interact. energy: -0.795 local terms energy: -80.394739 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -18.017 flat angles P-C4'-P energy: -13.258 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: 457 Temperature: 1.350000 Total energy: -109.327938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.327938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.327938 (E_RNA) where: Base-Base interactions energy: -38.870 where: short stacking energy: -38.383 Base-Backbone interact. energy: -0.513 local terms energy: -69.944834 where: bonds (distance) C4'-P energy: -17.390 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -13.327 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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -389.350696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.350696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.350696 (E_RNA) where: Base-Base interactions energy: -267.885 where: short stacking energy: -110.378 Base-Backbone interact. energy: -0.028 local terms energy: -121.437440 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -32.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -397.437604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.437604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.437604 (E_RNA) where: Base-Base interactions energy: -274.998 where: short stacking energy: -121.729 Base-Backbone interact. energy: -0.001 local terms energy: -122.439002 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -17.013 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: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -380.492690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.492690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.492690 (E_RNA) where: Base-Base interactions energy: -259.642 where: short stacking energy: -121.253 Base-Backbone interact. energy: -0.933 local terms energy: -119.917356 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -372.032067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.032067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.032067 (E_RNA) where: Base-Base interactions energy: -255.049 where: short stacking energy: -108.719 Base-Backbone interact. energy: -0.003 local terms energy: -116.980903 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -34.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -370.238078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.238078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.238078 (E_RNA) where: Base-Base interactions energy: -251.511 where: short stacking energy: -106.144 Base-Backbone interact. energy: 0.481 local terms energy: -119.207365 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -26.740 flat angles P-C4'-P energy: -17.127 tors. eta vs tors. theta energy: -32.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -343.025456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.025456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.025456 (E_RNA) where: Base-Base interactions energy: -240.693 where: short stacking energy: -101.260 Base-Backbone interact. energy: -0.929 local terms energy: -101.404290 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -27.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -341.684329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.684329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.684329 (E_RNA) where: Base-Base interactions energy: -227.600 where: short stacking energy: -101.562 Base-Backbone interact. energy: -0.068 local terms energy: -114.016932 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -19.467 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -15.611 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: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -122.116370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.116370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.116370 (E_RNA) where: Base-Base interactions energy: -37.827 where: short stacking energy: -32.630 Base-Backbone interact. energy: -0.135 local terms energy: -84.153962 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -7.648 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: 458 Temperature: 1.300000 Total energy: -109.261368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.261368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.261368 (E_RNA) where: Base-Base interactions energy: -35.571 where: short stacking energy: -35.571 Base-Backbone interact. energy: -0.340 local terms energy: -73.350146 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -10.491 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: 10, replica: 5 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -102.165440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.165440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.165440 (E_RNA) where: Base-Base interactions energy: -36.771 where: short stacking energy: -35.873 Base-Backbone interact. energy: 0.505 local terms energy: -65.900041 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: 3.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -390.324817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.324817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.324817 (E_RNA) where: Base-Base interactions energy: -268.543 where: short stacking energy: -122.306 Base-Backbone interact. energy: -0.001 local terms energy: -121.780334 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -35.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -388.357173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.357173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.357173 (E_RNA) where: Base-Base interactions energy: -260.441 where: short stacking energy: -118.552 Base-Backbone interact. energy: -0.363 local terms energy: -127.553545 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -16.494 tors. eta vs tors. theta energy: -37.013 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: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -382.807173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.807173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.807173 (E_RNA) where: Base-Base interactions energy: -259.607 where: short stacking energy: -113.214 Base-Backbone interact. energy: -0.968 local terms energy: -122.232718 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -373.376337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.376337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.376337 (E_RNA) where: Base-Base interactions energy: -252.653 where: short stacking energy: -104.722 Base-Backbone interact. energy: -0.031 local terms energy: -120.692182 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -32.594 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: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -362.884972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.884972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.884972 (E_RNA) where: Base-Base interactions energy: -244.713 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.108 local terms energy: -118.063769 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -347.849959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.849959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.849959 (E_RNA) where: Base-Base interactions energy: -244.774 where: short stacking energy: -115.225 Base-Backbone interact. energy: -0.403 local terms energy: -102.673664 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -12.274 flat angles C4'-P-C4' energy: -22.182 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -33.826 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: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -318.673173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.673173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.673173 (E_RNA) where: Base-Base interactions energy: -214.537 where: short stacking energy: -86.725 Base-Backbone interact. energy: 1.823 local terms energy: -105.959356 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -25.310 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: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -132.105131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.105131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.105131 (E_RNA) where: Base-Base interactions energy: -53.456 where: short stacking energy: -45.739 Base-Backbone interact. energy: -0.418 local terms energy: -78.230775 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -6.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -119.751239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.751239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.751239 (E_RNA) where: Base-Base interactions energy: -51.782 where: short stacking energy: -44.104 Base-Backbone interact. energy: -0.313 local terms energy: -67.656019 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -4.667 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -8.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -105.784685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.784685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.784685 (E_RNA) where: Base-Base interactions energy: -44.826 where: short stacking energy: -40.891 Base-Backbone interact. energy: -0.249 local terms energy: -60.709485 where: bonds (distance) C4'-P energy: -10.179 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -11.563 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -4.777 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: 460 Temperature: 0.900000 Total energy: -386.514045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.514045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.514045 (E_RNA) where: Base-Base interactions energy: -262.532 where: short stacking energy: -117.314 Base-Backbone interact. energy: -0.064 local terms energy: -123.918129 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -15.218 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: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -378.114363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.114363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.114363 (E_RNA) where: Base-Base interactions energy: -250.212 where: short stacking energy: -114.295 Base-Backbone interact. energy: -0.707 local terms energy: -127.195403 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -374.016244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.016244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.016244 (E_RNA) where: Base-Base interactions energy: -259.690 where: short stacking energy: -117.240 Base-Backbone interact. energy: -0.050 local terms energy: -114.275860 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -18.247 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -34.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -361.821618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.821618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.821618 (E_RNA) where: Base-Base interactions energy: -245.689 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.016 local terms energy: -116.116275 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -361.311712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.311712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.311712 (E_RNA) where: Base-Base interactions energy: -247.590 where: short stacking energy: -109.090 Base-Backbone interact. energy: -0.211 local terms energy: -113.511140 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -31.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -351.712300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.712300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.712300 (E_RNA) where: Base-Base interactions energy: -234.394 where: short stacking energy: -103.875 Base-Backbone interact. energy: -0.278 local terms energy: -117.039934 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -15.363 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: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -288.932501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.932501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.932501 (E_RNA) where: Base-Base interactions energy: -207.243 where: short stacking energy: -82.288 Base-Backbone interact. energy: 0.441 local terms energy: -82.130350 where: bonds (distance) C4'-P energy: -14.269 bonds (distance) P-C4' energy: -12.608 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -22.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -133.501566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.501566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.501566 (E_RNA) where: Base-Base interactions energy: -51.422 where: short stacking energy: -46.723 Base-Backbone interact. energy: -0.597 local terms energy: -81.482655 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -8.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -113.398991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.398991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.398991 (E_RNA) where: Base-Base interactions energy: -53.055 where: short stacking energy: -23.802 Base-Backbone interact. energy: -0.392 local terms energy: -59.951851 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: 2.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -116.747651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.747651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.747651 (E_RNA) where: Base-Base interactions energy: -46.113 where: short stacking energy: -30.921 Base-Backbone interact. energy: -0.123 local terms energy: -70.510889 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -0.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -399.877043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.877043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.877043 (E_RNA) where: Base-Base interactions energy: -264.899 where: short stacking energy: -116.374 Base-Backbone interact. energy: -0.007 local terms energy: -134.971134 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -36.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -388.710825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.710825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.710825 (E_RNA) where: Base-Base interactions energy: -272.596 where: short stacking energy: -122.889 Base-Backbone interact. energy: -0.019 local terms energy: -116.095972 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -37.756 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: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -359.990171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.990171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.990171 (E_RNA) where: Base-Base interactions energy: -246.808 where: short stacking energy: -107.542 Base-Backbone interact. energy: -0.006 local terms energy: -113.176460 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -368.551430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.551430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.551430 (E_RNA) where: Base-Base interactions energy: -251.188 where: short stacking energy: -106.875 Base-Backbone interact. energy: -0.065 local terms energy: -117.298305 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -34.008 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: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -361.966661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.966661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.966661 (E_RNA) where: Base-Base interactions energy: -249.088 where: short stacking energy: -111.935 Base-Backbone interact. energy: -0.047 local terms energy: -112.832019 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -20.627 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -362.302285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.302285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.302285 (E_RNA) where: Base-Base interactions energy: -242.746 where: short stacking energy: -116.049 Base-Backbone interact. energy: 0.230 local terms energy: -119.786178 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -36.786 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: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -297.219457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.219457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.219457 (E_RNA) where: Base-Base interactions energy: -199.552 where: short stacking energy: -68.245 Base-Backbone interact. energy: 0.035 local terms energy: -97.702782 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -16.587 tors. eta vs tors. theta energy: -21.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -125.479272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.479272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.479272 (E_RNA) where: Base-Base interactions energy: -48.452 where: short stacking energy: -37.672 Base-Backbone interact. energy: -0.446 local terms energy: -76.581782 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: 2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -119.259856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.259856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.259856 (E_RNA) where: Base-Base interactions energy: -38.845 where: short stacking energy: -38.307 Base-Backbone interact. energy: -0.223 local terms energy: -80.191903 where: bonds (distance) C4'-P energy: -15.496 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -14.375 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: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -106.157100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.157100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.157100 (E_RNA) where: Base-Base interactions energy: -37.764 where: short stacking energy: -34.722 Base-Backbone interact. energy: -0.008 local terms energy: -68.385208 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -12.107 flat angles P-C4'-P energy: -9.750 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: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -395.274239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.274239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.274239 (E_RNA) where: Base-Base interactions energy: -263.028 where: short stacking energy: -115.534 Base-Backbone interact. energy: -0.655 local terms energy: -131.591330 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -20.709 tors. eta vs tors. theta energy: -37.339 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: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -396.012295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.012295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.012295 (E_RNA) where: Base-Base interactions energy: -264.478 where: short stacking energy: -128.398 Base-Backbone interact. energy: -0.557 local terms energy: -130.976899 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -378.761808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.761808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.761808 (E_RNA) where: Base-Base interactions energy: -256.824 where: short stacking energy: -111.514 Base-Backbone interact. energy: -0.268 local terms energy: -121.669697 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -365.299713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.299713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.299713 (E_RNA) where: Base-Base interactions energy: -247.301 where: short stacking energy: -107.265 Base-Backbone interact. energy: 0.845 local terms energy: -118.843554 where: bonds (distance) C4'-P energy: -15.646 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -366.596469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.596469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.596469 (E_RNA) where: Base-Base interactions energy: -251.126 where: short stacking energy: -97.532 Base-Backbone interact. energy: -0.560 local terms energy: -114.910327 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -30.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -346.483002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.483002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.483002 (E_RNA) where: Base-Base interactions energy: -236.707 where: short stacking energy: -104.999 Base-Backbone interact. energy: -0.814 local terms energy: -108.961716 where: bonds (distance) C4'-P energy: -21.918 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -30.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -313.900889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.900889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.900889 (E_RNA) where: Base-Base interactions energy: -218.931 where: short stacking energy: -78.748 Base-Backbone interact. energy: -0.298 local terms energy: -94.671951 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: -17.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -116.532733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.532733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.532733 (E_RNA) where: Base-Base interactions energy: -44.922 where: short stacking energy: -31.617 Base-Backbone interact. energy: 0.478 local terms energy: -72.088996 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -16.585 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: 9, replica: 6 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -113.710794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.710794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.710794 (E_RNA) where: Base-Base interactions energy: -36.160 where: short stacking energy: -33.777 Base-Backbone interact. energy: -0.043 local terms energy: -77.507103 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -10.131 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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -107.745936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.745936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.745936 (E_RNA) where: Base-Base interactions energy: -38.881 where: short stacking energy: -36.932 Base-Backbone interact. energy: 0.406 local terms energy: -69.271234 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -18.219 flat angles P-C4'-P energy: -2.265 tors. eta vs tors. theta energy: -3.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -402.693088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.693088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.693088 (E_RNA) where: Base-Base interactions energy: -274.568 where: short stacking energy: -124.435 Base-Backbone interact. energy: 0.179 local terms energy: -128.303747 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -20.642 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: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -386.051108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.051108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.051108 (E_RNA) where: Base-Base interactions energy: -267.041 where: short stacking energy: -116.182 Base-Backbone interact. energy: -0.008 local terms energy: -119.002556 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -32.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -379.575918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.575918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.575918 (E_RNA) where: Base-Base interactions energy: -257.842 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.976 local terms energy: -120.757947 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -16.389 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: 4, replica: 9 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -370.094400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.094400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.094400 (E_RNA) where: Base-Base interactions energy: -256.546 where: short stacking energy: -111.119 Base-Backbone interact. energy: -0.092 local terms energy: -113.456400 where: bonds (distance) C4'-P energy: -24.962 bonds (distance) P-C4' energy: -13.541 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -31.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -363.820776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.820776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.820776 (E_RNA) where: Base-Base interactions energy: -237.946 where: short stacking energy: -107.741 Base-Backbone interact. energy: -0.069 local terms energy: -125.805576 where: bonds (distance) C4'-P energy: -22.627 bonds (distance) P-C4' energy: -18.570 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -294.199043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.199043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.199043 (E_RNA) where: Base-Base interactions energy: -195.718 where: short stacking energy: -79.325 Base-Backbone interact. energy: -0.668 local terms energy: -97.812689 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -18.120 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: 463 Temperature: 1.200000 Total energy: -322.606097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.606097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.606097 (E_RNA) where: Base-Base interactions energy: -212.654 where: short stacking energy: -92.930 Base-Backbone interact. energy: -0.282 local terms energy: -109.670490 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -17.494 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -27.731 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: 6 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -121.915987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.915987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.915987 (E_RNA) where: Base-Base interactions energy: -41.790 where: short stacking energy: -39.642 Base-Backbone interact. energy: -0.163 local terms energy: -79.963204 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -10.117 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: 5 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -134.330491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.330491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.330491 (E_RNA) where: Base-Base interactions energy: -57.314 where: short stacking energy: -48.233 Base-Backbone interact. energy: -0.316 local terms energy: -76.700028 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -17.511 flat angles P-C4'-P energy: -5.904 tors. eta vs tors. theta energy: -11.805 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: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -101.687927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.687927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.687927 (E_RNA) where: Base-Base interactions energy: -33.801 where: short stacking energy: -33.035 Base-Backbone interact. energy: -0.749 local terms energy: -67.137851 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -12.698 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: 3.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -400.977061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.977061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.977061 (E_RNA) where: Base-Base interactions energy: -275.459 where: short stacking energy: -121.514 Base-Backbone interact. energy: -0.075 local terms energy: -125.442971 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -35.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -390.521631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.521631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.521631 (E_RNA) where: Base-Base interactions energy: -266.337 where: short stacking energy: -128.476 Base-Backbone interact. energy: -0.625 local terms energy: -123.559451 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -385.029542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.029542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.029542 (E_RNA) where: Base-Base interactions energy: -261.547 where: short stacking energy: -119.819 Base-Backbone interact. energy: -0.007 local terms energy: -123.476097 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -18.007 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -33.787 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: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -366.851391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.851391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.851391 (E_RNA) where: Base-Base interactions energy: -249.926 where: short stacking energy: -116.265 Base-Backbone interact. energy: -0.051 local terms energy: -116.874108 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -365.517100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.517100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.517100 (E_RNA) where: Base-Base interactions energy: -247.991 where: short stacking energy: -98.103 Base-Backbone interact. energy: -0.076 local terms energy: -117.450290 where: bonds (distance) C4'-P energy: -23.098 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -18.753 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: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -292.641313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.641313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.641313 (E_RNA) where: Base-Base interactions energy: -180.920 where: short stacking energy: -75.197 Base-Backbone interact. energy: -0.339 local terms energy: -111.381710 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -23.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -309.249811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.249811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.249811 (E_RNA) where: Base-Base interactions energy: -197.420 where: short stacking energy: -88.587 Base-Backbone interact. energy: -0.087 local terms energy: -111.742902 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: -28.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -117.186834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.186834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.186834 (E_RNA) where: Base-Base interactions energy: -41.376 where: short stacking energy: -39.464 Base-Backbone interact. energy: 0.315 local terms energy: -76.126044 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -9.745 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: 464 Temperature: 1.300000 Total energy: -110.974153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.974153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.974153 (E_RNA) where: Base-Base interactions energy: -45.372 where: short stacking energy: -42.065 Base-Backbone interact. energy: 0.723 local terms energy: -66.325392 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -11.882 tors. eta vs tors. theta energy: -0.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -101.449685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.449685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.449685 (E_RNA) where: Base-Base interactions energy: -31.091 where: short stacking energy: -30.881 Base-Backbone interact. energy: -0.095 local terms energy: -70.264223 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -2.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -389.014277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.014277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.014277 (E_RNA) where: Base-Base interactions energy: -258.244 where: short stacking energy: -111.784 Base-Backbone interact. energy: -0.074 local terms energy: -130.696221 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -37.193 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: 465 Temperature: 0.950000 Total energy: -391.071731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.071731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.071731 (E_RNA) where: Base-Base interactions energy: -273.223 where: short stacking energy: -124.053 Base-Backbone interact. energy: -0.526 local terms energy: -117.323140 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -17.183 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: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -380.475060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.475060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.475060 (E_RNA) where: Base-Base interactions energy: -256.849 where: short stacking energy: -116.512 Base-Backbone interact. energy: -0.524 local terms energy: -123.102189 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -18.339 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: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -377.227947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.227947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.227947 (E_RNA) where: Base-Base interactions energy: -258.569 where: short stacking energy: -118.193 Base-Backbone interact. energy: -1.023 local terms energy: -117.636022 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -17.492 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -36.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -359.727297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.727297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.727297 (E_RNA) where: Base-Base interactions energy: -241.277 where: short stacking energy: -111.706 Base-Backbone interact. energy: -1.395 local terms energy: -117.055119 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -14.728 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: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -330.785059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.785059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.785059 (E_RNA) where: Base-Base interactions energy: -221.070 where: short stacking energy: -98.955 Base-Backbone interact. energy: -0.138 local terms energy: -109.577288 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -28.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -314.337268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.337268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.337268 (E_RNA) where: Base-Base interactions energy: -205.727 where: short stacking energy: -92.291 Base-Backbone interact. energy: -0.988 local terms energy: -107.623175 where: bonds (distance) C4'-P energy: -16.737 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -20.937 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -29.546 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: 8, replica: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -108.272180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.272180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.272180 (E_RNA) where: Base-Base interactions energy: -39.635 where: short stacking energy: -32.634 Base-Backbone interact. energy: -0.395 local terms energy: -68.241759 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -14.714 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -4.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -127.266277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.266277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.266277 (E_RNA) where: Base-Base interactions energy: -50.343 where: short stacking energy: -41.339 Base-Backbone interact. energy: -0.353 local terms energy: -76.570932 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -10.437 tors. eta vs tors. theta energy: -2.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -108.141759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.141759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.141759 (E_RNA) where: Base-Base interactions energy: -43.594 where: short stacking energy: -38.349 Base-Backbone interact. energy: 0.060 local terms energy: -64.607866 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -13.226 flat angles P-C4'-P energy: -10.592 tors. eta vs tors. theta energy: 0.524 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: 9 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -400.707802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.707802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.707802 (E_RNA) where: Base-Base interactions energy: -272.349 where: short stacking energy: -122.633 Base-Backbone interact. energy: -0.584 local terms energy: -127.775333 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -16.966 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: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -377.488956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.488956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.488956 (E_RNA) where: Base-Base interactions energy: -254.354 where: short stacking energy: -116.595 Base-Backbone interact. energy: -0.414 local terms energy: -122.720368 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -377.422682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.422682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.422682 (E_RNA) where: Base-Base interactions energy: -262.556 where: short stacking energy: -114.007 Base-Backbone interact. energy: -0.001 local terms energy: -114.865456 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -17.364 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -38.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -381.207872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.207872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.207872 (E_RNA) where: Base-Base interactions energy: -253.821 where: short stacking energy: -114.299 Base-Backbone interact. energy: -0.008 local terms energy: -127.378625 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -37.862 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -359.846653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.846653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.846653 (E_RNA) where: Base-Base interactions energy: -257.962 where: short stacking energy: -111.377 Base-Backbone interact. energy: -0.303 local terms energy: -101.581777 where: bonds (distance) C4'-P energy: -15.061 bonds (distance) P-C4' energy: -14.324 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -341.473151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.473151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.473151 (E_RNA) where: Base-Base interactions energy: -241.465 where: short stacking energy: -107.707 Base-Backbone interact. energy: -0.088 local terms energy: -99.919554 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -15.697 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -28.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -302.589622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.589622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.589622 (E_RNA) where: Base-Base interactions energy: -200.302 where: short stacking energy: -86.583 Base-Backbone interact. energy: -0.025 local terms energy: -102.262140 where: bonds (distance) C4'-P energy: -14.055 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -28.919 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: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -114.946761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.946761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.946761 (E_RNA) where: Base-Base interactions energy: -46.231 where: short stacking energy: -32.305 Base-Backbone interact. energy: -0.252 local terms energy: -68.463779 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -0.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -126.454088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.454088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.454088 (E_RNA) where: Base-Base interactions energy: -55.031 where: short stacking energy: -40.872 Base-Backbone interact. energy: 0.882 local terms energy: -72.304929 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -3.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -123.077405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.077405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.077405 (E_RNA) where: Base-Base interactions energy: -50.749 where: short stacking energy: -45.067 Base-Backbone interact. energy: 0.638 local terms energy: -72.966337 where: bonds (distance) C4'-P energy: -15.619 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -3.534 tors. eta vs tors. theta energy: -8.236 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: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -396.153216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.153216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.153216 (E_RNA) where: Base-Base interactions energy: -272.744 where: short stacking energy: -121.463 Base-Backbone interact. energy: -0.701 local terms energy: -122.708677 where: bonds (distance) C4'-P energy: -18.103 bonds (distance) P-C4' energy: -20.293 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -18.928 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: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -387.577365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.577365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.577365 (E_RNA) where: Base-Base interactions energy: -259.490 where: short stacking energy: -115.943 Base-Backbone interact. energy: -0.002 local terms energy: -128.085409 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -24.284 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -373.500373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.500373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.500373 (E_RNA) where: Base-Base interactions energy: -251.906 where: short stacking energy: -113.896 Base-Backbone interact. energy: -0.002 local terms energy: -121.592432 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -34.845 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: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -366.393938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.393938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.393938 (E_RNA) where: Base-Base interactions energy: -249.000 where: short stacking energy: -101.921 Base-Backbone interact. energy: -0.177 local terms energy: -117.217109 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -15.646 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: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -357.100479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.100479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.100479 (E_RNA) where: Base-Base interactions energy: -241.456 where: short stacking energy: -104.994 Base-Backbone interact. energy: -0.497 local terms energy: -115.147151 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -351.605327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.605327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.605327 (E_RNA) where: Base-Base interactions energy: -240.976 where: short stacking energy: -110.860 Base-Backbone interact. energy: -0.090 local terms energy: -110.539473 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -305.467748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.467748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.467748 (E_RNA) where: Base-Base interactions energy: -206.785 where: short stacking energy: -92.841 Base-Backbone interact. energy: -0.249 local terms energy: -98.433535 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -26.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -118.113684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.113684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.113684 (E_RNA) where: Base-Base interactions energy: -47.297 where: short stacking energy: -41.586 Base-Backbone interact. energy: 0.348 local terms energy: -71.164306 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -9.131 tors. eta vs tors. theta energy: -4.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -126.976220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.976220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.976220 (E_RNA) where: Base-Base interactions energy: -64.586 where: short stacking energy: -55.367 Base-Backbone interact. energy: -0.140 local terms energy: -62.249924 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -13.429 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: 6 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -98.937141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.937141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.937141 (E_RNA) where: Base-Base interactions energy: -40.729 where: short stacking energy: -39.830 Base-Backbone interact. energy: 1.177 local terms energy: -59.385370 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: 1.328 flat angles P-C4'-P energy: -12.479 tors. eta vs tors. theta energy: -4.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -396.527837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.527837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.527837 (E_RNA) where: Base-Base interactions energy: -271.077 where: short stacking energy: -119.736 Base-Backbone interact. energy: -1.244 local terms energy: -124.207098 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -23.330 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -36.303 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: 468 Temperature: 0.950000 Total energy: -382.972996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.972996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.972996 (E_RNA) where: Base-Base interactions energy: -258.527 where: short stacking energy: -111.150 Base-Backbone interact. energy: -0.030 local terms energy: -124.416167 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -27.505 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -36.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -386.124360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.124360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.124360 (E_RNA) where: Base-Base interactions energy: -260.278 where: short stacking energy: -112.125 Base-Backbone interact. energy: 2.348 local terms energy: -128.194555 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -19.220 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: 468 Temperature: 1.050000 Total energy: -376.669395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.669395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.669395 (E_RNA) where: Base-Base interactions energy: -253.759 where: short stacking energy: -108.526 Base-Backbone interact. energy: -0.070 local terms energy: -122.839629 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -32.049 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: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -373.878373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.878373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.878373 (E_RNA) where: Base-Base interactions energy: -263.907 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.003 local terms energy: -109.968620 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -31.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -367.301383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.301383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.301383 (E_RNA) where: Base-Base interactions energy: -253.166 where: short stacking energy: -113.054 Base-Backbone interact. energy: -0.265 local terms energy: -113.870519 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -280.877964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.877964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.877964 (E_RNA) where: Base-Base interactions energy: -189.171 where: short stacking energy: -67.759 Base-Backbone interact. energy: -1.328 local terms energy: -90.378670 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -13.420 tors. eta vs tors. theta energy: -15.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -117.030846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.030846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.030846 (E_RNA) where: Base-Base interactions energy: -48.292 where: short stacking energy: -43.869 Base-Backbone interact. energy: -1.115 local terms energy: -67.623900 where: bonds (distance) C4'-P energy: -14.291 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: 0.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -111.753523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.753523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.753523 (E_RNA) where: Base-Base interactions energy: -45.861 where: short stacking energy: -43.639 Base-Backbone interact. energy: -0.146 local terms energy: -65.746756 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -16.425 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: 1.604 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: 1 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -114.923437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.923437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.923437 (E_RNA) where: Base-Base interactions energy: -44.864 where: short stacking energy: -43.017 Base-Backbone interact. energy: -0.076 local terms energy: -69.983115 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -9.329 tors. eta vs tors. theta energy: -1.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -391.568744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.568744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.568744 (E_RNA) where: Base-Base interactions energy: -265.955 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.113 local terms energy: -125.501261 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -394.810144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.810144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.810144 (E_RNA) where: Base-Base interactions energy: -270.653 where: short stacking energy: -121.892 Base-Backbone interact. energy: -0.123 local terms energy: -124.034237 where: bonds (distance) C4'-P energy: -21.666 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -35.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -376.043423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.043423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.043423 (E_RNA) where: Base-Base interactions energy: -252.998 where: short stacking energy: -114.058 Base-Backbone interact. energy: -0.586 local terms energy: -122.460000 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -18.190 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -363.557497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.557497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.557497 (E_RNA) where: Base-Base interactions energy: -241.326 where: short stacking energy: -100.476 Base-Backbone interact. energy: -0.157 local terms energy: -122.074424 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -33.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -363.232980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.232980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.232980 (E_RNA) where: Base-Base interactions energy: -249.957 where: short stacking energy: -109.770 Base-Backbone interact. energy: -0.134 local terms energy: -113.142602 where: bonds (distance) C4'-P energy: -15.737 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -36.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -349.359815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.359815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.359815 (E_RNA) where: Base-Base interactions energy: -244.168 where: short stacking energy: -111.311 Base-Backbone interact. energy: 0.414 local terms energy: -105.605406 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -13.867 flat angles C4'-P-C4' energy: -25.126 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -264.435697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.435697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.435697 (E_RNA) where: Base-Base interactions energy: -170.636 where: short stacking energy: -78.035 Base-Backbone interact. energy: 3.830 local terms energy: -97.629827 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -20.227 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -17.978 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: 6 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -128.807619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.807619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.807619 (E_RNA) where: Base-Base interactions energy: -47.563 where: short stacking energy: -43.188 Base-Backbone interact. energy: -0.322 local terms energy: -80.922375 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -19.163 flat angles C4'-P-C4' energy: -21.673 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -4.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -117.402386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.402386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.402386 (E_RNA) where: Base-Base interactions energy: -54.050 where: short stacking energy: -24.085 Base-Backbone interact. energy: -1.617 local terms energy: -61.735389 where: bonds (distance) C4'-P energy: -14.313 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -12.806 flat angles P-C4'-P energy: -13.258 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: 469 Temperature: 1.350000 Total energy: -119.889396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.889396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.889396 (E_RNA) where: Base-Base interactions energy: -44.157 where: short stacking energy: -44.157 Base-Backbone interact. energy: -0.209 local terms energy: -75.523546 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -4.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -389.129313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.129313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.129313 (E_RNA) where: Base-Base interactions energy: -260.187 where: short stacking energy: -119.753 Base-Backbone interact. energy: -0.417 local terms energy: -128.525240 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -389.341985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.341985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.341985 (E_RNA) where: Base-Base interactions energy: -264.680 where: short stacking energy: -123.944 Base-Backbone interact. energy: 0.037 local terms energy: -124.699232 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -19.993 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -385.472947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.472947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.472947 (E_RNA) where: Base-Base interactions energy: -267.629 where: short stacking energy: -119.960 Base-Backbone interact. energy: -2.165 local terms energy: -115.678878 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -22.709 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -368.975173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.975173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.975173 (E_RNA) where: Base-Base interactions energy: -248.887 where: short stacking energy: -115.684 Base-Backbone interact. energy: -0.084 local terms energy: -120.003692 where: bonds (distance) C4'-P energy: -15.280 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -37.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -363.996820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.996820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.996820 (E_RNA) where: Base-Base interactions energy: -250.396 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.987 local terms energy: -112.614016 where: bonds (distance) C4'-P energy: -16.140 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -358.453594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.453594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.453594 (E_RNA) where: Base-Base interactions energy: -244.530 where: short stacking energy: -109.364 Base-Backbone interact. energy: -0.043 local terms energy: -113.880004 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -24.973 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -29.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -258.742611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.742611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.742611 (E_RNA) where: Base-Base interactions energy: -175.173 where: short stacking energy: -78.970 Base-Backbone interact. energy: 8.476 local terms energy: -92.045027 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -18.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -126.547559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.547559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.547559 (E_RNA) where: Base-Base interactions energy: -50.826 where: short stacking energy: -46.067 Base-Backbone interact. energy: -0.179 local terms energy: -75.542451 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -15.354 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -135.183767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.183767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.183767 (E_RNA) where: Base-Base interactions energy: -61.969 where: short stacking energy: -34.969 Base-Backbone interact. energy: 0.326 local terms energy: -73.540163 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -14.340 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -6.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -113.812916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.812916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.812916 (E_RNA) where: Base-Base interactions energy: -41.179 where: short stacking energy: -27.140 Base-Backbone interact. energy: -0.298 local terms energy: -72.335477 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -20.223 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: 0.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -377.068323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.068323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.068323 (E_RNA) where: Base-Base interactions energy: -245.940 where: short stacking energy: -110.424 Base-Backbone interact. energy: -0.117 local terms energy: -131.011262 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -385.563607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.563607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.563607 (E_RNA) where: Base-Base interactions energy: -258.646 where: short stacking energy: -119.546 Base-Backbone interact. energy: -0.476 local terms energy: -126.441890 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.185 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: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -373.998738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.998738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.998738 (E_RNA) where: Base-Base interactions energy: -258.880 where: short stacking energy: -117.551 Base-Backbone interact. energy: 2.068 local terms energy: -117.187153 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -35.563 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: 2 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -362.694576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.694576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.694576 (E_RNA) where: Base-Base interactions energy: -245.833 where: short stacking energy: -111.316 Base-Backbone interact. energy: -1.463 local terms energy: -115.397915 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -33.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -367.564066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.564066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.564066 (E_RNA) where: Base-Base interactions energy: -254.229 where: short stacking energy: -111.525 Base-Backbone interact. energy: -0.010 local terms energy: -113.324797 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -12.430 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: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -346.161901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.161901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.161901 (E_RNA) where: Base-Base interactions energy: -232.361 where: short stacking energy: -102.467 Base-Backbone interact. energy: -0.160 local terms energy: -113.640378 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -29.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -241.233062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.233062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.233062 (E_RNA) where: Base-Base interactions energy: -153.375 where: short stacking energy: -71.344 Base-Backbone interact. energy: 0.274 local terms energy: -88.132406 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -17.253 flat angles P-C4'-P energy: -12.993 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: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -140.332488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.332488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.332488 (E_RNA) where: Base-Base interactions energy: -56.024 where: short stacking energy: -42.018 Base-Backbone interact. energy: -0.196 local terms energy: -84.112980 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -5.974 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: 9, replica: 6 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -119.538963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.538963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.538963 (E_RNA) where: Base-Base interactions energy: -46.923 where: short stacking energy: -36.766 Base-Backbone interact. energy: 0.560 local terms energy: -73.175986 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -3.614 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: 5 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -115.675439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.675439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.675439 (E_RNA) where: Base-Base interactions energy: -45.220 where: short stacking energy: -44.330 Base-Backbone interact. energy: -0.588 local terms energy: -69.867310 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -9.645 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -395.949853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.949853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.949853 (E_RNA) where: Base-Base interactions energy: -265.920 where: short stacking energy: -124.742 Base-Backbone interact. energy: -0.001 local terms energy: -130.028704 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -37.554 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: 472 Temperature: 0.950000 Total energy: -383.913444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.913444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.913444 (E_RNA) where: Base-Base interactions energy: -257.324 where: short stacking energy: -113.259 Base-Backbone interact. energy: -0.489 local terms energy: -126.100018 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -375.141226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.141226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.141226 (E_RNA) where: Base-Base interactions energy: -253.266 where: short stacking energy: -111.582 Base-Backbone interact. energy: -0.093 local terms energy: -121.781921 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -35.452 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: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -377.569669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.569669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.569669 (E_RNA) where: Base-Base interactions energy: -250.354 where: short stacking energy: -116.569 Base-Backbone interact. energy: -0.399 local terms energy: -126.816759 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -38.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -348.079881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.079881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.079881 (E_RNA) where: Base-Base interactions energy: -231.868 where: short stacking energy: -104.230 Base-Backbone interact. energy: -0.015 local terms energy: -116.196743 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -348.093170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.093170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.093170 (E_RNA) where: Base-Base interactions energy: -238.624 where: short stacking energy: -105.265 Base-Backbone interact. energy: -0.219 local terms energy: -109.250596 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -17.045 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -224.708533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.708533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.708533 (E_RNA) where: Base-Base interactions energy: -139.039 where: short stacking energy: -53.093 Base-Backbone interact. energy: -0.717 local terms energy: -84.952531 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -10.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -127.822441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.822441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.822441 (E_RNA) where: Base-Base interactions energy: -55.445 where: short stacking energy: -53.776 Base-Backbone interact. energy: -0.312 local terms energy: -72.066021 where: bonds (distance) C4'-P energy: -17.311 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -19.555 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -4.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -116.596746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.596746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.596746 (E_RNA) where: Base-Base interactions energy: -50.600 where: short stacking energy: -38.278 Base-Backbone interact. energy: -1.577 local terms energy: -64.420292 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -5.940 tors. eta vs tors. theta energy: -2.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -103.437250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.437250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.437250 (E_RNA) where: Base-Base interactions energy: -44.357 where: short stacking energy: -36.039 Base-Backbone interact. energy: -0.947 local terms energy: -58.133037 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -14.964 flat angles C4'-P-C4' energy: -18.243 flat angles P-C4'-P energy: -2.278 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -386.440073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.440073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.440073 (E_RNA) where: Base-Base interactions energy: -257.753 where: short stacking energy: -114.263 Base-Backbone interact. energy: -0.294 local terms energy: -128.393025 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -24.281 flat angles P-C4'-P energy: -16.725 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: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -388.067415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.067415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.067415 (E_RNA) where: Base-Base interactions energy: -262.410 where: short stacking energy: -121.861 Base-Backbone interact. energy: -0.295 local terms energy: -125.361810 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -19.362 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -377.000408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.000408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.000408 (E_RNA) where: Base-Base interactions energy: -250.669 where: short stacking energy: -111.285 Base-Backbone interact. energy: -0.341 local terms energy: -125.990648 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -20.230 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -365.388215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.388215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.388215 (E_RNA) where: Base-Base interactions energy: -241.864 where: short stacking energy: -109.394 Base-Backbone interact. energy: -0.067 local terms energy: -123.457986 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -359.406971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.406971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.406971 (E_RNA) where: Base-Base interactions energy: -241.359 where: short stacking energy: -107.353 Base-Backbone interact. energy: -0.004 local terms energy: -118.043533 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -323.752238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.752238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.752238 (E_RNA) where: Base-Base interactions energy: -214.629 where: short stacking energy: -99.945 Base-Backbone interact. energy: -0.104 local terms energy: -109.019356 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -277.951231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.951231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.951231 (E_RNA) where: Base-Base interactions energy: -184.460 where: short stacking energy: -74.251 Base-Backbone interact. energy: -0.528 local terms energy: -92.963153 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -17.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -120.591791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.591791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.591791 (E_RNA) where: Base-Base interactions energy: -49.573 where: short stacking energy: -42.184 Base-Backbone interact. energy: -0.430 local terms energy: -70.589306 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -3.791 tors. eta vs tors. theta energy: -8.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -120.968653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.968653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.968653 (E_RNA) where: Base-Base interactions energy: -53.132 where: short stacking energy: -34.042 Base-Backbone interact. energy: -0.475 local terms energy: -67.361689 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -10.530 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -1.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -112.447843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.447843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.447843 (E_RNA) where: Base-Base interactions energy: -45.683 where: short stacking energy: -37.105 Base-Backbone interact. energy: 0.788 local terms energy: -67.552299 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -9.623 flat angles P-C4'-P energy: -8.293 tors. eta vs tors. theta energy: -4.050 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: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -396.854548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.854548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.854548 (E_RNA) where: Base-Base interactions energy: -271.516 where: short stacking energy: -118.544 Base-Backbone interact. energy: -0.039 local terms energy: -125.299730 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -36.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -385.773011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.773011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.773011 (E_RNA) where: Base-Base interactions energy: -257.640 where: short stacking energy: -113.941 Base-Backbone interact. energy: -0.761 local terms energy: -127.371453 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -378.526200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.526200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.526200 (E_RNA) where: Base-Base interactions energy: -253.117 where: short stacking energy: -112.045 Base-Backbone interact. energy: -0.693 local terms energy: -124.715555 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.034 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: 4 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -376.994316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.994316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.994316 (E_RNA) where: Base-Base interactions energy: -261.999 where: short stacking energy: -119.449 Base-Backbone interact. energy: -0.790 local terms energy: -114.206137 where: bonds (distance) C4'-P energy: -14.104 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -334.560248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.560248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.560248 (E_RNA) where: Base-Base interactions energy: -218.572 where: short stacking energy: -98.953 Base-Backbone interact. energy: -0.359 local terms energy: -115.629007 where: bonds (distance) C4'-P energy: -19.861 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -31.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -367.740481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.740481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.740481 (E_RNA) where: Base-Base interactions energy: -244.277 where: short stacking energy: -114.985 Base-Backbone interact. energy: 0.362 local terms energy: -123.825306 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -36.705 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: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -251.892579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.892579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.892579 (E_RNA) where: Base-Base interactions energy: -175.081 where: short stacking energy: -72.786 Base-Backbone interact. energy: 6.432 local terms energy: -83.243327 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -12.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -152.137026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.137026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.137026 (E_RNA) where: Base-Base interactions energy: -85.708 where: short stacking energy: -46.608 Base-Backbone interact. energy: -0.259 local terms energy: -66.170433 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -17.741 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -5.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -108.052315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.052315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.052315 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -29.750 Base-Backbone interact. energy: -0.296 local terms energy: -63.497166 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -15.662 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: 4.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -99.210444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.210444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.210444 (E_RNA) where: Base-Base interactions energy: -32.591 where: short stacking energy: -31.519 Base-Backbone interact. energy: -0.358 local terms energy: -66.261528 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -12.869 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: 3.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -401.915843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.915843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.915843 (E_RNA) where: Base-Base interactions energy: -266.636 where: short stacking energy: -123.527 Base-Backbone interact. energy: -0.003 local terms energy: -135.277150 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -38.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -383.255062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.255062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.255062 (E_RNA) where: Base-Base interactions energy: -255.099 where: short stacking energy: -124.857 Base-Backbone interact. energy: -0.006 local terms energy: -128.150179 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -35.757 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: 10 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -378.809451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.809451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.809451 (E_RNA) where: Base-Base interactions energy: -259.418 where: short stacking energy: -118.968 Base-Backbone interact. energy: -1.179 local terms energy: -118.212276 where: bonds (distance) C4'-P energy: -22.961 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -37.148 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: 4 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -367.607871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.607871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.607871 (E_RNA) where: Base-Base interactions energy: -250.359 where: short stacking energy: -107.783 Base-Backbone interact. energy: 0.497 local terms energy: -117.746644 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -15.756 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: 5, replica: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -343.338890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.338890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.338890 (E_RNA) where: Base-Base interactions energy: -235.746 where: short stacking energy: -107.367 Base-Backbone interact. energy: -0.198 local terms energy: -107.394871 where: bonds (distance) C4'-P energy: -11.377 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -29.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -361.067427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.067427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.067427 (E_RNA) where: Base-Base interactions energy: -240.349 where: short stacking energy: -106.055 Base-Backbone interact. energy: -0.696 local terms energy: -120.022112 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -17.491 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -20.786 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: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -253.667241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.667241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.667241 (E_RNA) where: Base-Base interactions energy: -164.478 where: short stacking energy: -59.226 Base-Backbone interact. energy: -2.121 local terms energy: -87.068584 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -16.620 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -15.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -119.997386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.997386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.997386 (E_RNA) where: Base-Base interactions energy: -50.084 where: short stacking energy: -42.291 Base-Backbone interact. energy: -0.152 local terms energy: -69.761331 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -14.483 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -1.837 tors. eta vs tors. theta energy: -5.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -118.087433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.087433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.087433 (E_RNA) where: Base-Base interactions energy: -41.025 where: short stacking energy: -39.647 Base-Backbone interact. energy: 1.112 local terms energy: -78.174273 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -3.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -104.521583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.521583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.521583 (E_RNA) where: Base-Base interactions energy: -37.805 where: short stacking energy: -34.705 Base-Backbone interact. energy: -0.154 local terms energy: -66.561636 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -19.688 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -394.882095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.882095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.882095 (E_RNA) where: Base-Base interactions energy: -262.265 where: short stacking energy: -119.604 Base-Backbone interact. energy: -1.338 local terms energy: -131.279037 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -35.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -384.657285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.657285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.657285 (E_RNA) where: Base-Base interactions energy: -263.439 where: short stacking energy: -118.962 Base-Backbone interact. energy: -0.033 local terms energy: -121.184875 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -22.234 flat angles P-C4'-P energy: -18.116 tors. eta vs tors. theta energy: -34.125 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: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -381.309949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.309949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.309949 (E_RNA) where: Base-Base interactions energy: -256.900 where: short stacking energy: -114.975 Base-Backbone interact. energy: -0.006 local terms energy: -124.404184 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -21.373 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -362.540468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.540468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.540468 (E_RNA) where: Base-Base interactions energy: -250.748 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.616 local terms energy: -111.176056 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -33.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -358.903608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.903608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.903608 (E_RNA) where: Base-Base interactions energy: -248.719 where: short stacking energy: -114.373 Base-Backbone interact. energy: -0.006 local terms energy: -110.178897 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -15.741 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: 6, replica: 7 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -322.545838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.545838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.545838 (E_RNA) where: Base-Base interactions energy: -213.652 where: short stacking energy: -102.892 Base-Backbone interact. energy: -0.104 local terms energy: -108.789945 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -17.748 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: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -280.612047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.612047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.612047 (E_RNA) where: Base-Base interactions energy: -184.561 where: short stacking energy: -67.319 Base-Backbone interact. energy: -0.168 local terms energy: -95.883287 where: bonds (distance) C4'-P energy: -20.138 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -19.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -126.668771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.668771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.668771 (E_RNA) where: Base-Base interactions energy: -63.265 where: short stacking energy: -44.225 Base-Backbone interact. energy: -0.190 local terms energy: -63.213963 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -15.140 flat angles C4'-P-C4' energy: -9.423 flat angles P-C4'-P energy: -12.911 tors. eta vs tors. theta energy: -5.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -127.717898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.717898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.717898 (E_RNA) where: Base-Base interactions energy: -51.636 where: short stacking energy: -35.082 Base-Backbone interact. energy: 1.484 local terms energy: -77.565770 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -12.307 tors. eta vs tors. theta energy: -5.405 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: 476 Temperature: 1.350000 Total energy: -109.840322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.840322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.840322 (E_RNA) where: Base-Base interactions energy: -34.801 where: short stacking energy: -34.801 Base-Backbone interact. energy: -0.227 local terms energy: -74.812998 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -16.491 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: 2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -386.827908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.827908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.827908 (E_RNA) where: Base-Base interactions energy: -261.893 where: short stacking energy: -120.747 Base-Backbone interact. energy: -0.002 local terms energy: -124.933511 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -377.297688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.297688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.297688 (E_RNA) where: Base-Base interactions energy: -251.471 where: short stacking energy: -118.036 Base-Backbone interact. energy: -0.002 local terms energy: -125.823962 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -370.906916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.906916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.906916 (E_RNA) where: Base-Base interactions energy: -253.467 where: short stacking energy: -108.456 Base-Backbone interact. energy: 1.218 local terms energy: -118.658472 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -29.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -359.621709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.621709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.621709 (E_RNA) where: Base-Base interactions energy: -255.005 where: short stacking energy: -108.615 Base-Backbone interact. energy: -0.226 local terms energy: -104.391381 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -368.818579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.818579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.818579 (E_RNA) where: Base-Base interactions energy: -262.811 where: short stacking energy: -120.789 Base-Backbone interact. energy: -0.652 local terms energy: -105.355138 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -16.229 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -309.029696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.029696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.029696 (E_RNA) where: Base-Base interactions energy: -195.325 where: short stacking energy: -91.483 Base-Backbone interact. energy: -1.052 local terms energy: -112.652039 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -25.655 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: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -297.308693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.308693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.308693 (E_RNA) where: Base-Base interactions energy: -190.336 where: short stacking energy: -84.317 Base-Backbone interact. energy: -0.496 local terms energy: -106.477229 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -21.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -128.129449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.129449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.129449 (E_RNA) where: Base-Base interactions energy: -44.110 where: short stacking energy: -44.044 Base-Backbone interact. energy: -0.565 local terms energy: -83.454296 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -9.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -111.372699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.372699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.372699 (E_RNA) where: Base-Base interactions energy: -42.846 where: short stacking energy: -36.127 Base-Backbone interact. energy: -0.399 local terms energy: -68.127701 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: 0.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -105.440629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.440629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.440629 (E_RNA) where: Base-Base interactions energy: -28.016 where: short stacking energy: -22.616 Base-Backbone interact. energy: -0.129 local terms energy: -77.295763 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -397.426498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.426498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.426498 (E_RNA) where: Base-Base interactions energy: -267.899 where: short stacking energy: -122.327 Base-Backbone interact. energy: -0.001 local terms energy: -129.526365 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -386.972964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.972964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.972964 (E_RNA) where: Base-Base interactions energy: -255.513 where: short stacking energy: -114.956 Base-Backbone interact. energy: -0.379 local terms energy: -131.080998 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -19.812 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -371.566773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.566773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.566773 (E_RNA) where: Base-Base interactions energy: -253.718 where: short stacking energy: -114.773 Base-Backbone interact. energy: -0.052 local terms energy: -117.796966 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -20.525 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -16.640 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: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -363.946221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.946221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.946221 (E_RNA) where: Base-Base interactions energy: -243.906 where: short stacking energy: -110.200 Base-Backbone interact. energy: -0.048 local terms energy: -119.991930 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -16.526 tors. eta vs tors. theta energy: -36.547 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: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -360.437079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.437079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.437079 (E_RNA) where: Base-Base interactions energy: -247.441 where: short stacking energy: -103.623 Base-Backbone interact. energy: 0.041 local terms energy: -113.036949 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -321.012132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.012132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.012132 (E_RNA) where: Base-Base interactions energy: -206.015 where: short stacking energy: -94.122 Base-Backbone interact. energy: -1.403 local terms energy: -113.594129 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -30.809 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: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -309.451451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.451451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.451451 (E_RNA) where: Base-Base interactions energy: -199.857 where: short stacking energy: -86.852 Base-Backbone interact. energy: -0.004 local terms energy: -109.590647 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -21.368 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -30.885 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: 6 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -134.888905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.888905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.888905 (E_RNA) where: Base-Base interactions energy: -49.313 where: short stacking energy: -47.377 Base-Backbone interact. energy: -0.299 local terms energy: -85.276693 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -16.062 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -9.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -122.228789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.228789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.228789 (E_RNA) where: Base-Base interactions energy: -37.274 where: short stacking energy: -36.040 Base-Backbone interact. energy: -0.276 local terms energy: -84.678787 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -5.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -111.273149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.273149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.273149 (E_RNA) where: Base-Base interactions energy: -37.458 where: short stacking energy: -29.831 Base-Backbone interact. energy: -0.698 local terms energy: -73.117120 where: bonds (distance) C4'-P energy: -17.025 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -8.750 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -392.534845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.534845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.534845 (E_RNA) where: Base-Base interactions energy: -265.404 where: short stacking energy: -123.873 Base-Backbone interact. energy: -0.787 local terms energy: -126.343728 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -17.754 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: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -385.210926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.210926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.210926 (E_RNA) where: Base-Base interactions energy: -256.905 where: short stacking energy: -117.128 Base-Backbone interact. energy: -0.240 local terms energy: -128.065480 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -384.998850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.998850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.998850 (E_RNA) where: Base-Base interactions energy: -265.826 where: short stacking energy: -108.440 Base-Backbone interact. energy: -0.008 local terms energy: -119.165176 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -18.593 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -362.091523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.091523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.091523 (E_RNA) where: Base-Base interactions energy: -248.848 where: short stacking energy: -111.482 Base-Backbone interact. energy: -0.023 local terms energy: -113.220213 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -23.822 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -33.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -375.521342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.521342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.521342 (E_RNA) where: Base-Base interactions energy: -257.127 where: short stacking energy: -117.285 Base-Backbone interact. energy: -0.162 local terms energy: -118.231823 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.131 tors. eta vs tors. theta energy: -34.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -326.803154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.803154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.803154 (E_RNA) where: Base-Base interactions energy: -213.627 where: short stacking energy: -94.671 Base-Backbone interact. energy: -0.619 local terms energy: -112.557499 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -314.961611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.961611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.961611 (E_RNA) where: Base-Base interactions energy: -214.797 where: short stacking energy: -90.556 Base-Backbone interact. energy: 1.633 local terms energy: -101.797642 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -13.030 tors. eta vs tors. theta energy: -29.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -128.012153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.012153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.012153 (E_RNA) where: Base-Base interactions energy: -49.531 where: short stacking energy: -42.938 Base-Backbone interact. energy: -0.188 local terms energy: -78.293081 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -6.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -122.708963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.708963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.708963 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -39.006 Base-Backbone interact. energy: -0.579 local terms energy: -71.587610 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -15.655 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -1.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -104.686635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.686635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.686635 (E_RNA) where: Base-Base interactions energy: -26.683 where: short stacking energy: -23.607 Base-Backbone interact. energy: -0.042 local terms energy: -77.961162 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -3.475 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: 9 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -398.086825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.086825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.086825 (E_RNA) where: Base-Base interactions energy: -276.941 where: short stacking energy: -120.469 Base-Backbone interact. energy: 0.404 local terms energy: -121.549352 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -17.408 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: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -390.201480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.201480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.201480 (E_RNA) where: Base-Base interactions energy: -262.513 where: short stacking energy: -113.213 Base-Backbone interact. energy: -0.658 local terms energy: -127.030656 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -18.414 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: 3, replica: 4 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -364.173323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.173323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.173323 (E_RNA) where: Base-Base interactions energy: -245.569 where: short stacking energy: -108.885 Base-Backbone interact. energy: -0.011 local terms energy: -118.592731 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -32.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -381.122510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.122510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.122510 (E_RNA) where: Base-Base interactions energy: -252.699 where: short stacking energy: -118.424 Base-Backbone interact. energy: -0.051 local terms energy: -128.372221 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -361.665793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.665793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.665793 (E_RNA) where: Base-Base interactions energy: -241.382 where: short stacking energy: -114.294 Base-Backbone interact. energy: -0.025 local terms energy: -120.259198 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -36.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -327.210076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.210076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.210076 (E_RNA) where: Base-Base interactions energy: -220.401 where: short stacking energy: -90.110 Base-Backbone interact. energy: -0.022 local terms energy: -106.787267 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -339.859087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.859087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.859087 (E_RNA) where: Base-Base interactions energy: -228.537 where: short stacking energy: -92.311 Base-Backbone interact. energy: -0.302 local terms energy: -111.019977 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -27.104 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: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -114.545335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.545335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.545335 (E_RNA) where: Base-Base interactions energy: -45.580 where: short stacking energy: -29.218 Base-Backbone interact. energy: -0.077 local terms energy: -68.888888 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: 0.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -115.817623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.817623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.817623 (E_RNA) where: Base-Base interactions energy: -37.037 where: short stacking energy: -37.037 Base-Backbone interact. energy: -0.694 local terms energy: -78.086447 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -0.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -122.964964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.964964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.964964 (E_RNA) where: Base-Base interactions energy: -56.367 where: short stacking energy: -37.601 Base-Backbone interact. energy: -0.304 local terms energy: -66.293476 where: bonds (distance) C4'-P energy: -19.149 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -12.810 flat angles P-C4'-P energy: -7.221 tors. eta vs tors. theta energy: -3.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -392.276302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.276302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.276302 (E_RNA) where: Base-Base interactions energy: -266.370 where: short stacking energy: -122.965 Base-Backbone interact. energy: -0.217 local terms energy: -125.689063 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -20.310 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: 2, replica: 4 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -383.238296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.238296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.238296 (E_RNA) where: Base-Base interactions energy: -258.200 where: short stacking energy: -120.408 Base-Backbone interact. energy: -0.085 local terms energy: -124.953593 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -20.454 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -33.594 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: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -379.181556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.181556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.181556 (E_RNA) where: Base-Base interactions energy: -255.656 where: short stacking energy: -123.502 Base-Backbone interact. energy: -0.106 local terms energy: -123.419793 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -24.173 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -374.355511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.355511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.355511 (E_RNA) where: Base-Base interactions energy: -254.245 where: short stacking energy: -115.877 Base-Backbone interact. energy: -0.062 local terms energy: -120.048803 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -18.733 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -19.285 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: 5, replica: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -376.531847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.531847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.531847 (E_RNA) where: Base-Base interactions energy: -258.780 where: short stacking energy: -114.207 Base-Backbone interact. energy: -0.485 local terms energy: -117.267142 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -21.929 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -34.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -322.830802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.830802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.830802 (E_RNA) where: Base-Base interactions energy: -208.723 where: short stacking energy: -88.802 Base-Backbone interact. energy: -0.238 local terms energy: -113.870202 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -22.040 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -29.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -336.795197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.795197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.795197 (E_RNA) where: Base-Base interactions energy: -224.977 where: short stacking energy: -98.994 Base-Backbone interact. energy: -0.063 local terms energy: -111.755545 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -13.476 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -126.476468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.476468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.476468 (E_RNA) where: Base-Base interactions energy: -52.036 where: short stacking energy: -52.036 Base-Backbone interact. energy: -0.047 local terms energy: -74.393341 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -6.558 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: 481 Temperature: 1.300000 Total energy: -116.448304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.448304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.448304 (E_RNA) where: Base-Base interactions energy: -35.833 where: short stacking energy: -33.179 Base-Backbone interact. energy: -0.561 local terms energy: -80.053889 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -16.455 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: 6 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -122.208666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.208666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.208666 (E_RNA) where: Base-Base interactions energy: -42.501 where: short stacking energy: -40.906 Base-Backbone interact. energy: -0.231 local terms energy: -79.477252 where: bonds (distance) C4'-P energy: -13.635 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -8.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -394.914255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.914255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.914255 (E_RNA) where: Base-Base interactions energy: -272.867 where: short stacking energy: -126.157 Base-Backbone interact. energy: -0.001 local terms energy: -122.046092 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -387.293997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.293997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.293997 (E_RNA) where: Base-Base interactions energy: -258.061 where: short stacking energy: -117.472 Base-Backbone interact. energy: -0.273 local terms energy: -128.959171 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -378.301870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.301870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.301870 (E_RNA) where: Base-Base interactions energy: -267.934 where: short stacking energy: -117.943 Base-Backbone interact. energy: -0.462 local terms energy: -109.905549 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.695 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -32.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -378.807433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.807433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.807433 (E_RNA) where: Base-Base interactions energy: -260.161 where: short stacking energy: -114.528 Base-Backbone interact. energy: -0.008 local terms energy: -118.638014 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -12.168 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: 5, replica: 2 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -362.533937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.533937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.533937 (E_RNA) where: Base-Base interactions energy: -254.602 where: short stacking energy: -115.047 Base-Backbone interact. energy: -0.349 local terms energy: -107.582690 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -335.646031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.646031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.646031 (E_RNA) where: Base-Base interactions energy: -227.215 where: short stacking energy: -90.059 Base-Backbone interact. energy: -0.125 local terms energy: -108.306141 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -27.089 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -359.838967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.838967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.838967 (E_RNA) where: Base-Base interactions energy: -246.330 where: short stacking energy: -109.590 Base-Backbone interact. energy: -0.573 local terms energy: -112.935267 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -18.504 flat angles C4'-P-C4' energy: -23.700 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -114.221355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.221355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.221355 (E_RNA) where: Base-Base interactions energy: -53.507 where: short stacking energy: -31.833 Base-Backbone interact. energy: 1.712 local terms energy: -62.426208 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -14.754 flat angles C4'-P-C4' energy: -12.983 flat angles P-C4'-P energy: -13.011 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: 9, replica: 6 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -127.615978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.615978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.615978 (E_RNA) where: Base-Base interactions energy: -57.563 where: short stacking energy: -52.228 Base-Backbone interact. energy: -0.430 local terms energy: -69.623374 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -17.797 flat angles C4'-P-C4' energy: -16.982 flat angles P-C4'-P energy: -9.228 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: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -106.078825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.078825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.078825 (E_RNA) where: Base-Base interactions energy: -29.522 where: short stacking energy: -29.522 Base-Backbone interact. energy: 0.408 local terms energy: -76.965213 where: bonds (distance) C4'-P energy: -19.902 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: 0.224 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: 4 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -390.191738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.191738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.191738 (E_RNA) where: Base-Base interactions energy: -264.875 where: short stacking energy: -116.443 Base-Backbone interact. energy: -0.227 local terms energy: -125.089453 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -16.445 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: 2, replica: 10 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -373.786613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.786613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.786613 (E_RNA) where: Base-Base interactions energy: -257.655 where: short stacking energy: -117.563 Base-Backbone interact. energy: 0.002 local terms energy: -116.134211 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -16.379 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: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -374.759985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.759985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.759985 (E_RNA) where: Base-Base interactions energy: -260.516 where: short stacking energy: -116.641 Base-Backbone interact. energy: -0.002 local terms energy: -114.242076 where: bonds (distance) C4'-P energy: -15.682 bonds (distance) P-C4' energy: -23.595 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -380.236997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.236997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.236997 (E_RNA) where: Base-Base interactions energy: -253.401 where: short stacking energy: -118.072 Base-Backbone interact. energy: -0.025 local terms energy: -126.810575 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -39.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -363.331837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.331837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.331837 (E_RNA) where: Base-Base interactions energy: -240.058 where: short stacking energy: -110.796 Base-Backbone interact. energy: -0.018 local terms energy: -123.256380 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -349.381496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.381496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.381496 (E_RNA) where: Base-Base interactions energy: -239.827 where: short stacking energy: -100.011 Base-Backbone interact. energy: -0.396 local terms energy: -109.158818 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -317.864712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.864712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.864712 (E_RNA) where: Base-Base interactions energy: -233.830 where: short stacking energy: -94.635 Base-Backbone interact. energy: -0.181 local terms energy: -83.853458 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -19.424 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -8.759 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: 8, replica: 6 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -134.020901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.020901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.020901 (E_RNA) where: Base-Base interactions energy: -52.076 where: short stacking energy: -46.985 Base-Backbone interact. energy: -0.240 local terms energy: -81.705280 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -12.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -111.004619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.004619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.004619 (E_RNA) where: Base-Base interactions energy: -41.932 where: short stacking energy: -41.250 Base-Backbone interact. energy: 1.452 local terms energy: -70.524345 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -5.226 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: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -114.767128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.767128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.767128 (E_RNA) where: Base-Base interactions energy: -43.408 where: short stacking energy: -31.870 Base-Backbone interact. energy: 0.034 local terms energy: -71.393046 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -15.696 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: 3.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -396.992599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.992599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.992599 (E_RNA) where: Base-Base interactions energy: -265.669 where: short stacking energy: -118.406 Base-Backbone interact. energy: -0.089 local terms energy: -131.234253 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -34.756 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: 10 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -388.073919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.073919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.073919 (E_RNA) where: Base-Base interactions energy: -262.475 where: short stacking energy: -121.747 Base-Backbone interact. energy: -0.630 local terms energy: -124.968269 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -378.576855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.576855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.576855 (E_RNA) where: Base-Base interactions energy: -257.517 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.072 local terms energy: -120.987572 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -18.609 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: 9 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -368.016834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.016834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.016834 (E_RNA) where: Base-Base interactions energy: -243.914 where: short stacking energy: -99.563 Base-Backbone interact. energy: -0.006 local terms energy: -124.096761 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -22.320 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: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -358.471980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.471980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.471980 (E_RNA) where: Base-Base interactions energy: -249.281 where: short stacking energy: -105.329 Base-Backbone interact. energy: -0.022 local terms energy: -109.169009 where: bonds (distance) C4'-P energy: -17.398 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -12.028 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: 6, replica: 2 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -360.668022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.668022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.668022 (E_RNA) where: Base-Base interactions energy: -259.535 where: short stacking energy: -110.192 Base-Backbone interact. energy: -0.310 local terms energy: -100.823173 where: bonds (distance) C4'-P energy: -12.862 bonds (distance) P-C4' energy: -16.729 flat angles C4'-P-C4' energy: -20.141 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -32.277 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: 8 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -315.954118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.954118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.954118 (E_RNA) where: Base-Base interactions energy: -225.765 where: short stacking energy: -87.787 Base-Backbone interact. energy: 0.085 local terms energy: -90.274956 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -16.537 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -7.372 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -116.256106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.256106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.256106 (E_RNA) where: Base-Base interactions energy: -47.652 where: short stacking energy: -36.252 Base-Backbone interact. energy: -0.481 local terms energy: -68.122504 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -18.011 flat angles C4'-P-C4' energy: -14.011 flat angles P-C4'-P energy: -9.037 tors. eta vs tors. theta energy: -5.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -113.567937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.567937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.567937 (E_RNA) where: Base-Base interactions energy: -34.244 where: short stacking energy: -31.994 Base-Backbone interact. energy: -1.606 local terms energy: -77.718496 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -6.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -103.053554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.053554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.053554 (E_RNA) where: Base-Base interactions energy: -32.123 where: short stacking energy: -32.052 Base-Backbone interact. energy: -0.132 local terms energy: -70.797662 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -9.396 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: 4 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -397.191372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.191372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.191372 (E_RNA) where: Base-Base interactions energy: -268.261 where: short stacking energy: -119.451 Base-Backbone interact. energy: -0.307 local terms energy: -128.623348 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -19.907 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: 10 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -390.501949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.501949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.501949 (E_RNA) where: Base-Base interactions energy: -266.679 where: short stacking energy: -123.983 Base-Backbone interact. energy: -0.296 local terms energy: -123.526444 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -33.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -374.320581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.320581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.320581 (E_RNA) where: Base-Base interactions energy: -261.855 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.055 local terms energy: -112.410594 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -31.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -357.209494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.209494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.209494 (E_RNA) where: Base-Base interactions energy: -238.846 where: short stacking energy: -102.390 Base-Backbone interact. energy: -0.749 local terms energy: -117.614190 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -29.215 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: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -363.911605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.911605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.911605 (E_RNA) where: Base-Base interactions energy: -244.701 where: short stacking energy: -106.953 Base-Backbone interact. energy: -0.771 local terms energy: -118.439589 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -32.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -358.224152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.224152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.224152 (E_RNA) where: Base-Base interactions energy: -244.353 where: short stacking energy: -107.706 Base-Backbone interact. energy: -0.509 local terms energy: -113.362186 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -29.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -326.144891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.144891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.144891 (E_RNA) where: Base-Base interactions energy: -226.423 where: short stacking energy: -89.625 Base-Backbone interact. energy: -0.064 local terms energy: -99.657909 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -16.307 flat angles C4'-P-C4' energy: -19.078 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -27.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -133.638939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.638939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.638939 (E_RNA) where: Base-Base interactions energy: -59.644 where: short stacking energy: -41.764 Base-Backbone interact. energy: 1.305 local terms energy: -75.299930 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -5.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -122.894550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.894550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.894550 (E_RNA) where: Base-Base interactions energy: -52.063 where: short stacking energy: -52.063 Base-Backbone interact. energy: -0.283 local terms energy: -70.547892 where: bonds (distance) C4'-P energy: -12.071 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -14.816 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: -12.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -117.426488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.426488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.426488 (E_RNA) where: Base-Base interactions energy: -51.315 where: short stacking energy: -41.007 Base-Backbone interact. energy: -0.366 local terms energy: -65.745140 where: bonds (distance) C4'-P energy: -19.033 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -7.710 tors. eta vs tors. theta energy: 1.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -387.739390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.739390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.739390 (E_RNA) where: Base-Base interactions energy: -268.283 where: short stacking energy: -119.784 Base-Backbone interact. energy: -1.491 local terms energy: -117.966156 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -14.478 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: 2, replica: 10 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -381.284829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.284829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.284829 (E_RNA) where: Base-Base interactions energy: -256.585 where: short stacking energy: -103.696 Base-Backbone interact. energy: -0.004 local terms energy: -124.695982 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -15.480 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: 3, replica: 7 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -370.688503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.688503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.688503 (E_RNA) where: Base-Base interactions energy: -266.109 where: short stacking energy: -119.597 Base-Backbone interact. energy: -0.002 local terms energy: -104.577420 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -16.510 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -370.735249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.735249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.735249 (E_RNA) where: Base-Base interactions energy: -247.979 where: short stacking energy: -113.854 Base-Backbone interact. energy: -0.254 local terms energy: -122.501761 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -34.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -347.701818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.701818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.701818 (E_RNA) where: Base-Base interactions energy: -241.891 where: short stacking energy: -108.750 Base-Backbone interact. energy: 1.611 local terms energy: -107.421621 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -11.405 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: 6, replica: 2 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -361.203429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.203429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.203429 (E_RNA) where: Base-Base interactions energy: -243.493 where: short stacking energy: -111.078 Base-Backbone interact. energy: -0.471 local terms energy: -117.238719 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -31.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -316.014429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.014429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.014429 (E_RNA) where: Base-Base interactions energy: -209.532 where: short stacking energy: -91.936 Base-Backbone interact. energy: -0.608 local terms energy: -105.874751 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -26.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -123.098248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.098248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.098248 (E_RNA) where: Base-Base interactions energy: -45.657 where: short stacking energy: -32.480 Base-Backbone interact. energy: -1.889 local terms energy: -75.551697 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: 2.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -114.189389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.189389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.189389 (E_RNA) where: Base-Base interactions energy: -39.724 where: short stacking energy: -36.413 Base-Backbone interact. energy: -0.148 local terms energy: -74.318087 where: bonds (distance) C4'-P energy: -17.378 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -5.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -125.288539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.288539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.288539 (E_RNA) where: Base-Base interactions energy: -74.528 where: short stacking energy: -35.703 Base-Backbone interact. energy: -1.229 local terms energy: -49.530880 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -17.475 flat angles C4'-P-C4' energy: -8.817 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: 2.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -382.538029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.538029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.538029 (E_RNA) where: Base-Base interactions energy: -251.949 where: short stacking energy: -113.504 Base-Backbone interact. energy: -0.499 local terms energy: -130.090415 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -36.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -388.385433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.385433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.385433 (E_RNA) where: Base-Base interactions energy: -264.870 where: short stacking energy: -119.591 Base-Backbone interact. energy: -0.405 local terms energy: -123.110598 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -15.898 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: 10 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -369.347943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.347943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.347943 (E_RNA) where: Base-Base interactions energy: -249.509 where: short stacking energy: -115.791 Base-Backbone interact. energy: -0.011 local terms energy: -119.827647 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -372.731310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.731310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.731310 (E_RNA) where: Base-Base interactions energy: -250.540 where: short stacking energy: -117.217 Base-Backbone interact. energy: -0.300 local terms energy: -121.891646 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -333.586032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.586032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.586032 (E_RNA) where: Base-Base interactions energy: -224.691 where: short stacking energy: -97.062 Base-Backbone interact. energy: -0.729 local terms energy: -108.166228 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -18.843 flat angles C4'-P-C4' energy: -19.552 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -347.053700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.053700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.053700 (E_RNA) where: Base-Base interactions energy: -233.879 where: short stacking energy: -94.177 Base-Backbone interact. energy: -0.605 local terms energy: -112.569372 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -33.316 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: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -296.320999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.320999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.320999 (E_RNA) where: Base-Base interactions energy: -212.607 where: short stacking energy: -79.421 Base-Backbone interact. energy: -0.304 local terms energy: -83.410286 where: bonds (distance) C4'-P energy: -14.894 bonds (distance) P-C4' energy: -15.251 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -19.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -117.776212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.776212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.776212 (E_RNA) where: Base-Base interactions energy: -39.243 where: short stacking energy: -31.648 Base-Backbone interact. energy: -0.934 local terms energy: -77.599214 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: 5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -112.966083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.966083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.966083 (E_RNA) where: Base-Base interactions energy: -46.446 where: short stacking energy: -27.583 Base-Backbone interact. energy: -0.329 local terms energy: -66.190317 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -1.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -140.955861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.955861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.955861 (E_RNA) where: Base-Base interactions energy: -74.041 where: short stacking energy: -35.784 Base-Backbone interact. energy: 1.246 local terms energy: -68.160842 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -15.188 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -7.584 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: 1, replica: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -395.013717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.013717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.013717 (E_RNA) where: Base-Base interactions energy: -274.421 where: short stacking energy: -123.521 Base-Backbone interact. energy: -0.003 local terms energy: -120.589163 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -16.367 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: 4 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -387.165127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.165127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.165127 (E_RNA) where: Base-Base interactions energy: -266.025 where: short stacking energy: -117.090 Base-Backbone interact. energy: -2.138 local terms energy: -119.002919 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -15.575 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -374.348572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.348572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.348572 (E_RNA) where: Base-Base interactions energy: -260.236 where: short stacking energy: -113.253 Base-Backbone interact. energy: -0.003 local terms energy: -114.109598 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -375.422310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.422310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.422310 (E_RNA) where: Base-Base interactions energy: -267.073 where: short stacking energy: -117.742 Base-Backbone interact. energy: 0.519 local terms energy: -108.868208 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -9.777 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -17.170 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: 2 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -362.746546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.746546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.746546 (E_RNA) where: Base-Base interactions energy: -248.104 where: short stacking energy: -115.795 Base-Backbone interact. energy: -0.044 local terms energy: -114.598899 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -35.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -311.194385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.194385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.194385 (E_RNA) where: Base-Base interactions energy: -208.398 where: short stacking energy: -94.669 Base-Backbone interact. energy: -0.100 local terms energy: -102.696465 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -14.775 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -16.634 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: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -319.795115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.795115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.795115 (E_RNA) where: Base-Base interactions energy: -208.224 where: short stacking energy: -103.699 Base-Backbone interact. energy: -0.806 local terms energy: -110.764398 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -11.928 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: 8, replica: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -121.851871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.851871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.851871 (E_RNA) where: Base-Base interactions energy: -48.301 where: short stacking energy: -44.995 Base-Backbone interact. energy: -0.281 local terms energy: -73.269250 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -24.426 flat angles P-C4'-P energy: -9.082 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: 488 Temperature: 1.300000 Total energy: -122.293048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.293048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.293048 (E_RNA) where: Base-Base interactions energy: -47.309 where: short stacking energy: -47.309 Base-Backbone interact. energy: -0.399 local terms energy: -74.584273 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -17.041 flat angles P-C4'-P energy: -7.454 tors. eta vs tors. theta energy: -7.433 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: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -125.146999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.146999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.146999 (E_RNA) where: Base-Base interactions energy: -38.520 where: short stacking energy: -34.490 Base-Backbone interact. energy: 0.409 local terms energy: -87.036279 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -14.720 tors. eta vs tors. theta energy: -9.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -390.309241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.309241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.309241 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -122.171 Base-Backbone interact. energy: 0.149 local terms energy: -121.851361 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -18.242 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -18.357 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: 2, replica: 10 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -392.121319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.121319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.121319 (E_RNA) where: Base-Base interactions energy: -268.082 where: short stacking energy: -122.436 Base-Backbone interact. energy: -0.042 local terms energy: -123.996607 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -34.074 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: 4 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -381.764744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.764744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.764744 (E_RNA) where: Base-Base interactions energy: -261.924 where: short stacking energy: -124.982 Base-Backbone interact. energy: -0.132 local terms energy: -119.707930 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -38.162 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: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -370.142357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.142357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.142357 (E_RNA) where: Base-Base interactions energy: -252.500 where: short stacking energy: -110.111 Base-Backbone interact. energy: -0.064 local terms energy: -117.577525 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -35.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -350.489310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.489310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.489310 (E_RNA) where: Base-Base interactions energy: -238.942 where: short stacking energy: -111.044 Base-Backbone interact. energy: -0.594 local terms energy: -110.953958 where: bonds (distance) C4'-P energy: -18.233 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -30.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -311.617445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.617445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.617445 (E_RNA) where: Base-Base interactions energy: -203.117 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.480 local terms energy: -108.020030 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -25.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -311.540649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.540649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.540649 (E_RNA) where: Base-Base interactions energy: -206.301 where: short stacking energy: -88.738 Base-Backbone interact. energy: -0.722 local terms energy: -104.518080 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -25.101 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: 489 Temperature: 1.250000 Total energy: -123.908833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.908833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.908833 (E_RNA) where: Base-Base interactions energy: -57.137 where: short stacking energy: -43.263 Base-Backbone interact. energy: -0.293 local terms energy: -66.479119 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: 0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -115.626977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.626977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.626977 (E_RNA) where: Base-Base interactions energy: -42.236 where: short stacking energy: -29.410 Base-Backbone interact. energy: -0.263 local terms energy: -73.128559 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -9.762 tors. eta vs tors. theta energy: 0.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -101.673094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.673094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.673094 (E_RNA) where: Base-Base interactions energy: -30.175 where: short stacking energy: -28.977 Base-Backbone interact. energy: -0.911 local terms energy: -70.586500 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -18.531 flat angles C4'-P-C4' energy: -20.120 flat angles P-C4'-P energy: -5.221 tors. eta vs tors. theta energy: -4.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -391.682217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.682217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.682217 (E_RNA) where: Base-Base interactions energy: -263.877 where: short stacking energy: -117.739 Base-Backbone interact. energy: 0.050 local terms energy: -127.855233 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -386.265842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.265842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.265842 (E_RNA) where: Base-Base interactions energy: -263.634 where: short stacking energy: -122.894 Base-Backbone interact. energy: -0.003 local terms energy: -122.628534 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -16.496 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: 3, replica: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -373.437109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.437109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.437109 (E_RNA) where: Base-Base interactions energy: -253.338 where: short stacking energy: -114.019 Base-Backbone interact. energy: -0.735 local terms energy: -119.364151 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -35.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -383.000190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.000190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.000190 (E_RNA) where: Base-Base interactions energy: -258.867 where: short stacking energy: -119.082 Base-Backbone interact. energy: -0.180 local terms energy: -123.952484 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -16.038 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: 5, replica: 8 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -315.467604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.467604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.467604 (E_RNA) where: Base-Base interactions energy: -221.319 where: short stacking energy: -92.347 Base-Backbone interact. energy: -0.268 local terms energy: -93.880343 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -16.450 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -24.297 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: 2 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -350.679188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.679188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.679188 (E_RNA) where: Base-Base interactions energy: -247.230 where: short stacking energy: -108.419 Base-Backbone interact. energy: -0.036 local terms energy: -103.412771 where: bonds (distance) C4'-P energy: -17.495 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -14.843 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: 7, replica: 9 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -305.861204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.861204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.861204 (E_RNA) where: Base-Base interactions energy: -205.857 where: short stacking energy: -80.039 Base-Backbone interact. energy: -0.109 local terms energy: -99.895285 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -25.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -133.007624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.007624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.007624 (E_RNA) where: Base-Base interactions energy: -49.710 where: short stacking energy: -47.996 Base-Backbone interact. energy: -0.087 local terms energy: -83.210753 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -16.101 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -14.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -127.138427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.138427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.138427 (E_RNA) where: Base-Base interactions energy: -49.745 where: short stacking energy: -37.494 Base-Backbone interact. energy: 1.195 local terms energy: -78.587996 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -15.717 flat angles P-C4'-P energy: -15.991 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: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -106.475647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.475647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.475647 (E_RNA) where: Base-Base interactions energy: -38.671 where: short stacking energy: -38.671 Base-Backbone interact. energy: -0.499 local terms energy: -67.305260 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -4.695 tors. eta vs tors. theta energy: -7.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -397.997367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.997367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.997367 (E_RNA) where: Base-Base interactions energy: -264.039 where: short stacking energy: -115.826 Base-Backbone interact. energy: -0.050 local terms energy: -133.908093 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -19.232 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: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -382.989168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.989168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.989168 (E_RNA) where: Base-Base interactions energy: -265.964 where: short stacking energy: -122.155 Base-Backbone interact. energy: -0.005 local terms energy: -117.020452 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -26.509 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -35.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -366.721462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.721462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.721462 (E_RNA) where: Base-Base interactions energy: -244.391 where: short stacking energy: -111.993 Base-Backbone interact. energy: -0.098 local terms energy: -122.231972 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -18.340 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: 4, replica: 4 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -365.539007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.539007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.539007 (E_RNA) where: Base-Base interactions energy: -245.393 where: short stacking energy: -112.175 Base-Backbone interact. energy: -0.155 local terms energy: -119.991295 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -17.377 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -334.770508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.770508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.770508 (E_RNA) where: Base-Base interactions energy: -227.877 where: short stacking energy: -99.539 Base-Backbone interact. energy: -0.701 local terms energy: -106.193108 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -25.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -360.579093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.579093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.579093 (E_RNA) where: Base-Base interactions energy: -244.507 where: short stacking energy: -113.608 Base-Backbone interact. energy: -0.011 local terms energy: -116.060910 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -15.216 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: 7, replica: 9 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -292.609664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.609664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.609664 (E_RNA) where: Base-Base interactions energy: -193.146 where: short stacking energy: -81.456 Base-Backbone interact. energy: -0.509 local terms energy: -98.955473 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -18.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -150.498831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.498831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.498831 (E_RNA) where: Base-Base interactions energy: -60.461 where: short stacking energy: -57.795 Base-Backbone interact. energy: -0.137 local terms energy: -89.901345 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -21.558 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -16.231 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: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -118.492987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.492987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.492987 (E_RNA) where: Base-Base interactions energy: -43.413 where: short stacking energy: -36.355 Base-Backbone interact. energy: -0.260 local terms energy: -74.820552 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -15.284 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -8.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -106.073034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.073034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.073034 (E_RNA) where: Base-Base interactions energy: -47.136 where: short stacking energy: -34.639 Base-Backbone interact. energy: 1.121 local terms energy: -60.058301 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -15.912 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: 0.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -387.563841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.563841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.563841 (E_RNA) where: Base-Base interactions energy: -259.782 where: short stacking energy: -114.436 Base-Backbone interact. energy: -0.130 local terms energy: -127.651981 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -19.865 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: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -391.891323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.891323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.891323 (E_RNA) where: Base-Base interactions energy: -262.865 where: short stacking energy: -113.699 Base-Backbone interact. energy: -0.241 local terms energy: -128.785099 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -372.990076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.990076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.990076 (E_RNA) where: Base-Base interactions energy: -245.584 where: short stacking energy: -109.250 Base-Backbone interact. energy: -0.441 local terms energy: -126.965545 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -20.922 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: 4, replica: 3 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -359.708749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.708749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.708749 (E_RNA) where: Base-Base interactions energy: -246.563 where: short stacking energy: -116.443 Base-Backbone interact. energy: -0.190 local terms energy: -112.955211 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: -31.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -362.734527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.734527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.734527 (E_RNA) where: Base-Base interactions energy: -252.666 where: short stacking energy: -118.541 Base-Backbone interact. energy: -0.399 local terms energy: -109.669427 where: bonds (distance) C4'-P energy: -23.399 bonds (distance) P-C4' energy: -12.891 flat angles C4'-P-C4' energy: -18.593 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -328.483293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.483293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.483293 (E_RNA) where: Base-Base interactions energy: -232.230 where: short stacking energy: -99.669 Base-Backbone interact. energy: -0.029 local terms energy: -96.224029 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -13.206 flat angles C4'-P-C4' energy: -23.279 flat angles P-C4'-P energy: -14.109 tors. eta vs tors. theta energy: -25.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -309.235738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.235738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.235738 (E_RNA) where: Base-Base interactions energy: -204.686 where: short stacking energy: -88.768 Base-Backbone interact. energy: -0.164 local terms energy: -104.386188 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -24.286 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -24.309 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: 492 Temperature: 1.250000 Total energy: -110.246088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.246088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.246088 (E_RNA) where: Base-Base interactions energy: -40.897 where: short stacking energy: -35.930 Base-Backbone interact. energy: 0.730 local terms energy: -70.079676 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -17.472 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -1.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -119.463942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.463942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.463942 (E_RNA) where: Base-Base interactions energy: -45.283 where: short stacking energy: -29.173 Base-Backbone interact. energy: -0.039 local terms energy: -74.141959 where: bonds (distance) C4'-P energy: -19.694 bonds (distance) P-C4' energy: -21.291 flat angles C4'-P-C4' energy: -14.144 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -8.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -107.704069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.704069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.704069 (E_RNA) where: Base-Base interactions energy: -44.472 where: short stacking energy: -35.735 Base-Backbone interact. energy: -0.691 local terms energy: -62.540874 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -10.639 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -4.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -396.313502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.313502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.313502 (E_RNA) where: Base-Base interactions energy: -262.239 where: short stacking energy: -118.776 Base-Backbone interact. energy: -0.131 local terms energy: -133.943890 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -26.811 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: -38.670 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: 493 Temperature: 0.950000 Total energy: -389.881852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.881852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.881852 (E_RNA) where: Base-Base interactions energy: -267.120 where: short stacking energy: -121.678 Base-Backbone interact. energy: -0.003 local terms energy: -122.758631 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -386.255775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.255775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.255775 (E_RNA) where: Base-Base interactions energy: -262.061 where: short stacking energy: -115.577 Base-Backbone interact. energy: -0.273 local terms energy: -123.921839 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -36.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -371.194279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.194279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.194279 (E_RNA) where: Base-Base interactions energy: -250.646 where: short stacking energy: -111.969 Base-Backbone interact. energy: -0.004 local terms energy: -120.543766 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -16.067 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: 3 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -366.298482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.298482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.298482 (E_RNA) where: Base-Base interactions energy: -250.222 where: short stacking energy: -117.351 Base-Backbone interact. energy: -0.027 local terms energy: -116.048997 where: bonds (distance) C4'-P energy: -13.384 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -34.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -330.922066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.922066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.922066 (E_RNA) where: Base-Base interactions energy: -224.838 where: short stacking energy: -102.141 Base-Backbone interact. energy: -0.036 local terms energy: -106.047421 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -8.911 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -321.194991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.194991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.194991 (E_RNA) where: Base-Base interactions energy: -216.086 where: short stacking energy: -82.895 Base-Backbone interact. energy: -0.051 local terms energy: -105.058211 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -26.412 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: 1 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -133.776218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.776218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.776218 (E_RNA) where: Base-Base interactions energy: -69.428 where: short stacking energy: -54.959 Base-Backbone interact. energy: -0.064 local terms energy: -64.284247 where: bonds (distance) C4'-P energy: -12.935 bonds (distance) P-C4' energy: -17.763 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -1.075 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: 6 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -118.055167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.055167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.055167 (E_RNA) where: Base-Base interactions energy: -45.416 where: short stacking energy: -34.208 Base-Backbone interact. energy: 0.399 local terms energy: -73.038115 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -16.802 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -9.577 tors. eta vs tors. theta energy: -6.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -122.217435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.217435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.217435 (E_RNA) where: Base-Base interactions energy: -47.449 where: short stacking energy: -47.241 Base-Backbone interact. energy: -0.370 local terms energy: -74.398477 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -27.679 flat angles C4'-P-C4' energy: -16.305 flat angles P-C4'-P energy: -8.208 tors. eta vs tors. theta energy: -6.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -401.727219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.727219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.727219 (E_RNA) where: Base-Base interactions energy: -274.618 where: short stacking energy: -114.414 Base-Backbone interact. energy: -0.034 local terms energy: -127.074543 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -390.496012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.496012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.496012 (E_RNA) where: Base-Base interactions energy: -263.367 where: short stacking energy: -115.727 Base-Backbone interact. energy: -0.228 local terms energy: -126.901300 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -21.446 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: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -385.541567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.541567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.541567 (E_RNA) where: Base-Base interactions energy: -264.900 where: short stacking energy: -120.407 Base-Backbone interact. energy: -0.400 local terms energy: -120.241872 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -374.174742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.174742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.174742 (E_RNA) where: Base-Base interactions energy: -249.030 where: short stacking energy: -110.556 Base-Backbone interact. energy: -0.015 local terms energy: -125.130475 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -347.769013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.769013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.769013 (E_RNA) where: Base-Base interactions energy: -229.824 where: short stacking energy: -100.202 Base-Backbone interact. energy: -0.256 local terms energy: -117.688883 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -31.061 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: 6, replica: 3 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -349.257211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.257211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.257211 (E_RNA) where: Base-Base interactions energy: -235.103 where: short stacking energy: -103.883 Base-Backbone interact. energy: -1.545 local terms energy: -112.609253 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -14.157 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: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -307.870297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.870297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.870297 (E_RNA) where: Base-Base interactions energy: -202.447 where: short stacking energy: -90.484 Base-Backbone interact. energy: -0.190 local terms energy: -105.233518 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -16.353 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: 8, replica: 1 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -127.173658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.173658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.173658 (E_RNA) where: Base-Base interactions energy: -52.907 where: short stacking energy: -33.947 Base-Backbone interact. energy: -0.455 local terms energy: -73.812063 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -17.022 flat angles P-C4'-P energy: -12.030 tors. eta vs tors. theta energy: 0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -124.211926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.211926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.211926 (E_RNA) where: Base-Base interactions energy: -45.663 where: short stacking energy: -43.530 Base-Backbone interact. energy: -0.330 local terms energy: -78.218871 where: bonds (distance) C4'-P energy: -15.721 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -19.634 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -8.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -108.751520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.751520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.751520 (E_RNA) where: Base-Base interactions energy: -35.022 where: short stacking energy: -33.122 Base-Backbone interact. energy: -0.905 local terms energy: -72.824847 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -16.103 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: 2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -399.499738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.499738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.499738 (E_RNA) where: Base-Base interactions energy: -282.879 where: short stacking energy: -128.554 Base-Backbone interact. energy: -0.290 local terms energy: -116.330660 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -34.768 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: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -388.891543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.891543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.891543 (E_RNA) where: Base-Base interactions energy: -264.399 where: short stacking energy: -114.463 Base-Backbone interact. energy: -0.089 local terms energy: -124.403238 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -35.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -381.176218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.176218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.176218 (E_RNA) where: Base-Base interactions energy: -260.094 where: short stacking energy: -112.175 Base-Backbone interact. energy: -0.004 local terms energy: -121.078308 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -27.853 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -374.032695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.032695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.032695 (E_RNA) where: Base-Base interactions energy: -253.873 where: short stacking energy: -111.448 Base-Backbone interact. energy: -0.132 local terms energy: -120.028065 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -21.965 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -30.438 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: 4 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -351.080266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.080266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.080266 (E_RNA) where: Base-Base interactions energy: -238.950 where: short stacking energy: -101.808 Base-Backbone interact. energy: -0.019 local terms energy: -112.111004 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -29.037 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: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -355.559988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.559988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.559988 (E_RNA) where: Base-Base interactions energy: -241.803 where: short stacking energy: -110.124 Base-Backbone interact. energy: -0.006 local terms energy: -113.751123 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -15.521 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: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -298.820106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.820106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.820106 (E_RNA) where: Base-Base interactions energy: -203.411 where: short stacking energy: -86.176 Base-Backbone interact. energy: 0.504 local terms energy: -95.912767 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -9.179 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -22.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -125.722073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.722073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.722073 (E_RNA) where: Base-Base interactions energy: -49.645 where: short stacking energy: -38.292 Base-Backbone interact. energy: -0.237 local terms energy: -75.840341 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -1.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -114.070478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.070478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.070478 (E_RNA) where: Base-Base interactions energy: -45.301 where: short stacking energy: -30.976 Base-Backbone interact. energy: 0.127 local terms energy: -68.896718 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -19.916 flat angles C4'-P-C4' energy: -14.164 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: -3.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -105.638881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.638881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.638881 (E_RNA) where: Base-Base interactions energy: -40.173 where: short stacking energy: -38.158 Base-Backbone interact. energy: 0.870 local terms energy: -66.335919 where: bonds (distance) C4'-P energy: -15.984 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -14.586 flat angles P-C4'-P energy: -5.592 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: 1, replica: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -392.528055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.528055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.528055 (E_RNA) where: Base-Base interactions energy: -262.836 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.249 local terms energy: -129.443061 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -38.873 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: 496 Temperature: 0.950000 Total energy: -374.692999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.692999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.692999 (E_RNA) where: Base-Base interactions energy: -254.959 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.002 local terms energy: -119.731903 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -13.034 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: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -377.550429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.550429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.550429 (E_RNA) where: Base-Base interactions energy: -250.706 where: short stacking energy: -115.027 Base-Backbone interact. energy: -0.695 local terms energy: -126.149512 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -35.337 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: 10 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -377.319801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.319801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.319801 (E_RNA) where: Base-Base interactions energy: -249.019 where: short stacking energy: -109.971 Base-Backbone interact. energy: -0.146 local terms energy: -128.154862 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -358.921507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.921507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.921507 (E_RNA) where: Base-Base interactions energy: -238.866 where: short stacking energy: -97.851 Base-Backbone interact. energy: -0.006 local terms energy: -120.049360 where: bonds (distance) C4'-P energy: -21.501 bonds (distance) P-C4' energy: -23.377 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -34.584 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: 496 Temperature: 1.150000 Total energy: -330.042817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.042817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.042817 (E_RNA) where: Base-Base interactions energy: -223.975 where: short stacking energy: -99.722 Base-Backbone interact. energy: -1.399 local terms energy: -104.668808 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -27.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -307.508745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.508745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.508745 (E_RNA) where: Base-Base interactions energy: -202.883 where: short stacking energy: -89.185 Base-Backbone interact. energy: 1.139 local terms energy: -105.764709 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -28.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -114.377806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.377806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.377806 (E_RNA) where: Base-Base interactions energy: -42.389 where: short stacking energy: -34.591 Base-Backbone interact. energy: 0.798 local terms energy: -72.786932 where: bonds (distance) C4'-P energy: -20.654 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: 2.375 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: 496 Temperature: 1.300000 Total energy: -108.318879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.318879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.318879 (E_RNA) where: Base-Base interactions energy: -38.530 where: short stacking energy: -33.483 Base-Backbone interact. energy: -0.048 local terms energy: -69.740956 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -0.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -109.820187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.820187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.820187 (E_RNA) where: Base-Base interactions energy: -40.536 where: short stacking energy: -32.262 Base-Backbone interact. energy: 1.520 local terms energy: -70.804232 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -3.266 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -397.527784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.527784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.527784 (E_RNA) where: Base-Base interactions energy: -273.294 where: short stacking energy: -126.054 Base-Backbone interact. energy: -0.001 local terms energy: -124.232363 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -19.623 flat angles C4'-P-C4' energy: -25.810 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -38.662 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: 9 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -388.758323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.758323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.758323 (E_RNA) where: Base-Base interactions energy: -263.364 where: short stacking energy: -122.783 Base-Backbone interact. energy: -0.067 local terms energy: -125.327377 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -380.666463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.666463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.666463 (E_RNA) where: Base-Base interactions energy: -252.964 where: short stacking energy: -114.444 Base-Backbone interact. energy: -0.012 local terms energy: -127.690472 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -33.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -371.959405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.959405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.959405 (E_RNA) where: Base-Base interactions energy: -254.854 where: short stacking energy: -114.647 Base-Backbone interact. energy: -0.005 local terms energy: -117.100920 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -15.643 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: 5, replica: 3 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -365.545202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.545202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.545202 (E_RNA) where: Base-Base interactions energy: -246.720 where: short stacking energy: -103.896 Base-Backbone interact. energy: -0.032 local terms energy: -118.793480 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -25.382 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -34.444 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: 4 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -350.465492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.465492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.465492 (E_RNA) where: Base-Base interactions energy: -241.233 where: short stacking energy: -110.472 Base-Backbone interact. energy: 2.001 local terms energy: -111.234195 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -289.955866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.955866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.955866 (E_RNA) where: Base-Base interactions energy: -189.281 where: short stacking energy: -89.610 Base-Backbone interact. energy: -0.238 local terms energy: -100.436732 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -17.682 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: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -129.095910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.095910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.095910 (E_RNA) where: Base-Base interactions energy: -54.813 where: short stacking energy: -54.813 Base-Backbone interact. energy: -0.033 local terms energy: -74.250078 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -18.450 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -10.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -131.455904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.455904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.455904 (E_RNA) where: Base-Base interactions energy: -53.120 where: short stacking energy: -48.683 Base-Backbone interact. energy: -0.140 local terms energy: -78.195367 where: bonds (distance) C4'-P energy: -16.030 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -14.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -105.424762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.424762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.424762 (E_RNA) where: Base-Base interactions energy: -37.807 where: short stacking energy: -26.034 Base-Backbone interact. energy: -0.239 local terms energy: -67.378635 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -26.893 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -6.070 tors. eta vs tors. theta energy: 6.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -392.920002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.920002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.920002 (E_RNA) where: Base-Base interactions energy: -267.027 where: short stacking energy: -125.276 Base-Backbone interact. energy: 1.235 local terms energy: -127.128152 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -37.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -388.431818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.431818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.431818 (E_RNA) where: Base-Base interactions energy: -262.563 where: short stacking energy: -118.871 Base-Backbone interact. energy: -0.241 local terms energy: -125.627297 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -17.420 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -19.681 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: 3, replica: 10 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -375.073179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.073179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.073179 (E_RNA) where: Base-Base interactions energy: -245.611 where: short stacking energy: -105.358 Base-Backbone interact. energy: -0.409 local terms energy: -129.053390 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -366.101314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.101314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.101314 (E_RNA) where: Base-Base interactions energy: -248.173 where: short stacking energy: -106.345 Base-Backbone interact. energy: -0.043 local terms energy: -117.884916 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -364.615208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.615208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.615208 (E_RNA) where: Base-Base interactions energy: -242.148 where: short stacking energy: -111.343 Base-Backbone interact. energy: -0.216 local terms energy: -122.251334 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -18.405 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: 6, replica: 3 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -354.050296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.050296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.050296 (E_RNA) where: Base-Base interactions energy: -243.905 where: short stacking energy: -112.942 Base-Backbone interact. energy: -0.348 local terms energy: -109.797932 where: bonds (distance) C4'-P energy: -13.761 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -12.914 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: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -298.573803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.573803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.573803 (E_RNA) where: Base-Base interactions energy: -195.115 where: short stacking energy: -81.156 Base-Backbone interact. energy: -0.232 local terms energy: -103.226302 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -15.230 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -113.293545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.293545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.293545 (E_RNA) where: Base-Base interactions energy: -38.849 where: short stacking energy: -38.244 Base-Backbone interact. energy: -0.057 local terms energy: -74.386878 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -15.022 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -11.147 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: 498 Temperature: 1.300000 Total energy: -119.726158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.726158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.726158 (E_RNA) where: Base-Base interactions energy: -44.736 where: short stacking energy: -43.925 Base-Backbone interact. energy: -0.025 local terms energy: -74.964825 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: -6.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -103.379494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.379494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.379494 (E_RNA) where: Base-Base interactions energy: -29.517 where: short stacking energy: -27.270 Base-Backbone interact. energy: 0.837 local terms energy: -74.700040 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: 2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -396.701794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.701794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.701794 (E_RNA) where: Base-Base interactions energy: -273.470 where: short stacking energy: -122.442 Base-Backbone interact. energy: -0.589 local terms energy: -122.642254 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -36.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -388.908785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.908785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.908785 (E_RNA) where: Base-Base interactions energy: -261.161 where: short stacking energy: -120.190 Base-Backbone interact. energy: -0.087 local terms energy: -127.660970 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -36.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -372.691487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.691487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.691487 (E_RNA) where: Base-Base interactions energy: -255.650 where: short stacking energy: -114.162 Base-Backbone interact. energy: -0.001 local terms energy: -117.040180 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -20.503 flat angles P-C4'-P energy: -13.964 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: 4 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -369.751449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.751449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.751449 (E_RNA) where: Base-Base interactions energy: -249.456 where: short stacking energy: -115.724 Base-Backbone interact. energy: -0.000 local terms energy: -120.295332 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -18.995 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -16.373 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: 7 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -360.211368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.211368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.211368 (E_RNA) where: Base-Base interactions energy: -246.267 where: short stacking energy: -110.437 Base-Backbone interact. energy: -0.230 local terms energy: -113.713996 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.917 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -33.472 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: 6, replica: 3 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -324.169777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.169777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.169777 (E_RNA) where: Base-Base interactions energy: -219.007 where: short stacking energy: -94.266 Base-Backbone interact. energy: -0.202 local terms energy: -104.959953 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -18.545 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: 7, replica: 8 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -282.467344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.467344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.467344 (E_RNA) where: Base-Base interactions energy: -194.471 where: short stacking energy: -78.248 Base-Backbone interact. energy: -0.269 local terms energy: -87.727793 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -6.896 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -117.564364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.564364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.564364 (E_RNA) where: Base-Base interactions energy: -41.068 where: short stacking energy: -30.208 Base-Backbone interact. energy: -0.850 local terms energy: -75.646635 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -9.160 tors. eta vs tors. theta energy: -1.556 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: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -113.596423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.596423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.596423 (E_RNA) where: Base-Base interactions energy: -42.450 where: short stacking energy: -35.062 Base-Backbone interact. energy: -0.238 local terms energy: -70.907790 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: 0.268 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: 6 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -112.577113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.577113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.577113 (E_RNA) where: Base-Base interactions energy: -41.243 where: short stacking energy: -37.570 Base-Backbone interact. energy: -0.063 local terms energy: -71.271514 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -2.502 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: 500 Temperature: 0.900000 Total energy: -390.757984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.757984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.757984 (E_RNA) where: Base-Base interactions energy: -266.161 where: short stacking energy: -116.924 Base-Backbone interact. energy: -0.730 local terms energy: -123.867248 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -19.192 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: 9 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -385.368518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.368518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.368518 (E_RNA) where: Base-Base interactions energy: -260.823 where: short stacking energy: -117.760 Base-Backbone interact. energy: -0.201 local terms energy: -124.344041 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -27.870 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -35.931 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: 500 Temperature: 1.000000 Total energy: -381.107205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.107205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.107205 (E_RNA) where: Base-Base interactions energy: -256.732 where: short stacking energy: -119.240 Base-Backbone interact. energy: -0.224 local terms energy: -124.151581 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -37.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -379.073756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.073756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.073756 (E_RNA) where: Base-Base interactions energy: -264.073 where: short stacking energy: -115.557 Base-Backbone interact. energy: -0.003 local terms energy: -114.997983 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -25.379 flat angles P-C4'-P energy: -15.570 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: 5, replica: 7 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -346.921912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.921912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.921912 (E_RNA) where: Base-Base interactions energy: -236.109 where: short stacking energy: -97.840 Base-Backbone interact. energy: -0.744 local terms energy: -110.069098 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -19.835 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -30.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -357.640120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.640120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.640120 (E_RNA) where: Base-Base interactions energy: -244.976 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.002 local terms energy: -112.662203 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -29.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -291.021411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.021411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.021411 (E_RNA) where: Base-Base interactions energy: -188.501 where: short stacking energy: -75.082 Base-Backbone interact. energy: -0.232 local terms energy: -102.289054 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -20.863 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: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -129.935723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.935723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.935723 (E_RNA) where: Base-Base interactions energy: -54.295 where: short stacking energy: -38.715 Base-Backbone interact. energy: -1.040 local terms energy: -74.600542 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -4.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -111.468913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.468913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.468913 (E_RNA) where: Base-Base interactions energy: -31.242 where: short stacking energy: -30.698 Base-Backbone interact. energy: 0.215 local terms energy: -80.442267 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -19.544 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -110.524799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.524799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.524799 (E_RNA) where: Base-Base interactions energy: -37.383 where: short stacking energy: -30.934 Base-Backbone interact. energy: -0.257 local terms energy: -72.884559 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -7.659 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: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -397.388858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.388858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.388858 (E_RNA) where: Base-Base interactions energy: -269.493 where: short stacking energy: -123.244 Base-Backbone interact. energy: -0.004 local terms energy: -127.891684 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -388.970892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.970892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.970892 (E_RNA) where: Base-Base interactions energy: -255.874 where: short stacking energy: -116.021 Base-Backbone interact. energy: -0.631 local terms energy: -132.465083 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -27.192 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -36.131 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: 3, replica: 9 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -378.222447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.222447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.222447 (E_RNA) where: Base-Base interactions energy: -245.351 where: short stacking energy: -113.617 Base-Backbone interact. energy: -0.707 local terms energy: -132.164511 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -38.228 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: 7 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -352.552892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.552892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.552892 (E_RNA) where: Base-Base interactions energy: -239.070 where: short stacking energy: -100.843 Base-Backbone interact. energy: -0.533 local terms energy: -112.950700 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -17.973 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: 5, replica: 10 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -372.168061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.168061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.168061 (E_RNA) where: Base-Base interactions energy: -257.056 where: short stacking energy: -113.318 Base-Backbone interact. energy: -0.005 local terms energy: -115.107226 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -21.725 flat angles P-C4'-P energy: -12.847 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: 6, replica: 3 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -353.970316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.970316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.970316 (E_RNA) where: Base-Base interactions energy: -235.563 where: short stacking energy: -100.658 Base-Backbone interact. energy: -0.127 local terms energy: -118.279744 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -30.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -325.343571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.343571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.343571 (E_RNA) where: Base-Base interactions energy: -220.246 where: short stacking energy: -94.163 Base-Backbone interact. energy: -0.111 local terms energy: -104.986838 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -20.918 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: 5 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -111.671786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.671786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.671786 (E_RNA) where: Base-Base interactions energy: -42.315 where: short stacking energy: -18.430 Base-Backbone interact. energy: -1.615 local terms energy: -67.741698 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -13.578 tors. eta vs tors. theta energy: 1.671 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: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -116.965038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.965038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.965038 (E_RNA) where: Base-Base interactions energy: -43.789 where: short stacking energy: -41.945 Base-Backbone interact. energy: 0.760 local terms energy: -73.935819 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -17.060 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -2.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -116.245248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.245248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.245248 (E_RNA) where: Base-Base interactions energy: -36.039 where: short stacking energy: -33.223 Base-Backbone interact. energy: 1.274 local terms energy: -81.479614 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -14.710 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -7.033 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) replica 4 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 25982135 moves confirmed later: 30582524 all moves confirmed: 56564659 percent of confirmed moves: 7.070582 current total energy: -348.903756 recalc. total energy: -348.903756 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 15778793 moves confirmed later: 17255932 all moves confirmed: 33034725 percent of confirmed moves: 4.129341 current total energy: -316.847883 recalc. total energy: -316.847883 replica 9 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 21695312 moves confirmed later: 24916103 all moves confirmed: 46611415 percent of confirmed moves: 5.826427 current total energy: -313.497635 recalc. total energy: -313.497635 replica 7 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 15852588 moves confirmed later: 17363172 all moves confirmed: 33215760 percent of confirmed moves: 4.151970 current total energy: -289.840051 recalc. total energy: -289.840051 replica 10 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 27898842 moves confirmed later: 33055500 all moves confirmed: 60954342 percent of confirmed moves: 7.619293 current total energy: -306.613650 recalc. total energy: -306.613650 replica 3 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 16290021 moves confirmed later: 17894617 all moves confirmed: 34184638 percent of confirmed moves: 4.273080 current total energy: -297.582876 recalc. total energy: -297.582876 replica 8 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 35168345 moves confirmed later: 42654669 all moves confirmed: 77823014 percent of confirmed moves: 9.727877 current total energy: -266.965396 recalc. total energy: -266.965396 replica 5 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 25230847 moves confirmed later: 29538069 all moves confirmed: 54768916 percent of confirmed moves: 6.846114 current total energy: -47.400326 recalc. total energy: -47.400326 replica 6 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 36040242 moves confirmed later: 43669544 all moves confirmed: 79709786 percent of confirmed moves: 9.963723 current total energy: -60.480043 recalc. total energy: -60.480043 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 36665230 moves confirmed later: 44441013 all moves confirmed: 81106243 percent of confirmed moves: 10.138280 current total energy: -88.217605 recalc. total energy: -88.217605 out arg RESULTS//1/aptamer-ce0d9308_01 Time of doing 8000000 iterations: 3850.096 seconds