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/Francesca-fe170470/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-fe170470/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/Francesca-fe170470/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-fe170470/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/Francesca-fe170470/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-fe170470/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/Francesca-fe170470/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-fe170470/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/Francesca-fe170470/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-fe170470/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/Francesca-fe170470/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-fe170470/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/Francesca-fe170470/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-fe170470/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/Francesca-fe170470/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-fe170470/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/Francesca-fe170470/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-fe170470/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/Francesca-fe170470/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/Francesca-fe170470/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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420920 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -30.582 Base-Backbone interact. energy: 0.112 local terms energy: -64.479069 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -109.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801962 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.466 local terms energy: -58.793937 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -110.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204945 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.237 local terms energy: -73.066873 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -7.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.193744 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.194936 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -138.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581504 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.325 local terms energy: -77.514142 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 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: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -122.588590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.588590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.588590 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -23.409 Base-Backbone interact. energy: -0.329 local terms energy: -72.023536 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -135.995707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.995707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.995707 (E_RNA) where: Base-Base interactions energy: -58.685 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.174 local terms energy: -77.137253 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 10 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -123.515878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.515878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.515878 (E_RNA) where: Base-Base interactions energy: -48.618 where: short stacking energy: -45.215 Base-Backbone interact. energy: -0.077 local terms energy: -74.821193 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -17.198 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -5.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -203.175112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.175112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175112 (E_RNA) where: Base-Base interactions energy: -109.693 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.499 local terms energy: -92.983266 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -130.427049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.427049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.427049 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -41.039 Base-Backbone interact. energy: 0.009 local terms energy: -85.884093 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -131.797783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.797783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.797783 (E_RNA) where: Base-Base interactions energy: -53.454 where: short stacking energy: -44.249 Base-Backbone interact. energy: -0.230 local terms energy: -78.113239 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -1.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -126.479351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.479351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.479351 (E_RNA) where: Base-Base interactions energy: -57.993 where: short stacking energy: -28.884 Base-Backbone interact. energy: -1.676 local terms energy: -66.809914 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -19.465 flat angles P-C4'-P energy: -9.731 tors. eta vs tors. theta energy: 3.729 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: 6 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -109.067351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.067351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.067351 (E_RNA) where: Base-Base interactions energy: -42.004 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.304 local terms energy: -66.759069 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -17.093 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: 5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -109.356127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.356127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.356127 (E_RNA) where: Base-Base interactions energy: -34.470 where: short stacking energy: -31.021 Base-Backbone interact. energy: -0.353 local terms energy: -74.532830 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -15.755 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -0.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -221.008556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.008556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.008556 (E_RNA) where: Base-Base interactions energy: -123.352 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.767 local terms energy: -96.888828 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -203.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726264 (E_RNA) where: Base-Base interactions energy: -125.998 where: short stacking energy: -59.598 Base-Backbone interact. energy: 1.157 local terms energy: -78.885271 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -9.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -142.137277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.137277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.137277 (E_RNA) where: Base-Base interactions energy: -68.371 where: short stacking energy: -48.454 Base-Backbone interact. energy: -0.511 local terms energy: -73.255418 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -5.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -130.322212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.322212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.322212 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -45.484 Base-Backbone interact. energy: -0.303 local terms energy: -82.911156 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -134.843715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.843715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.843715 (E_RNA) where: Base-Base interactions energy: -59.164 where: short stacking energy: -36.938 Base-Backbone interact. energy: -0.198 local terms energy: -75.481216 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -10.457 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: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -165.275406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.275406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.275406 (E_RNA) where: Base-Base interactions energy: -94.516 where: short stacking energy: -54.963 Base-Backbone interact. energy: -0.645 local terms energy: -70.114085 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -14.108 flat angles P-C4'-P energy: -11.612 tors. eta vs tors. theta energy: -2.923 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: 10 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -134.113419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.113419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.113419 (E_RNA) where: Base-Base interactions energy: -55.188 where: short stacking energy: -41.853 Base-Backbone interact. energy: -0.250 local terms energy: -78.675221 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -8.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -198.829560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.829560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.829560 (E_RNA) where: Base-Base interactions energy: -102.952 where: short stacking energy: -58.459 Base-Backbone interact. energy: -0.513 local terms energy: -95.364860 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -227.689154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.689154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.689154 (E_RNA) where: Base-Base interactions energy: -148.801 where: short stacking energy: -62.942 Base-Backbone interact. energy: 0.332 local terms energy: -79.220287 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -15.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -158.130270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.130270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.130270 (E_RNA) where: Base-Base interactions energy: -66.746 where: short stacking energy: -59.443 Base-Backbone interact. energy: -0.117 local terms energy: -91.267284 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -18.870 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -9.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -130.735026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.735026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.735026 (E_RNA) where: Base-Base interactions energy: -55.424 where: short stacking energy: -42.353 Base-Backbone interact. energy: -0.288 local terms energy: -75.022545 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -3.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -121.008503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.008503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.008503 (E_RNA) where: Base-Base interactions energy: -42.392 where: short stacking energy: -42.218 Base-Backbone interact. energy: -0.148 local terms energy: -78.468592 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -14.582 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -136.918322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.918322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.918322 (E_RNA) where: Base-Base interactions energy: -70.936 where: short stacking energy: -36.647 Base-Backbone interact. energy: -1.834 local terms energy: -64.148006 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -17.071 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -108.432374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.432374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.432374 (E_RNA) where: Base-Base interactions energy: -45.106 where: short stacking energy: -30.570 Base-Backbone interact. energy: -0.502 local terms energy: -62.824368 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -11.840 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -1.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -242.775604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.775604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.775604 (E_RNA) where: Base-Base interactions energy: -147.408 where: short stacking energy: -77.214 Base-Backbone interact. energy: -0.061 local terms energy: -95.307151 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -184.538705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.538705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.538705 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -54.118 Base-Backbone interact. energy: -0.129 local terms energy: -94.880269 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -13.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -134.813713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.813713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.813713 (E_RNA) where: Base-Base interactions energy: -57.688 where: short stacking energy: -46.667 Base-Backbone interact. energy: 0.006 local terms energy: -77.131957 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -22.771 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -6.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -136.291372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.291372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.291372 (E_RNA) where: Base-Base interactions energy: -49.052 where: short stacking energy: -45.091 Base-Backbone interact. energy: -0.201 local terms energy: -87.038345 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -8.985 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: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -122.045787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.045787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.045787 (E_RNA) where: Base-Base interactions energy: -60.701 where: short stacking energy: -39.457 Base-Backbone interact. energy: -0.109 local terms energy: -61.235597 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -12.701 flat angles C4'-P-C4' energy: -10.980 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -2.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -117.888023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.888023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.888023 (E_RNA) where: Base-Base interactions energy: -67.204 where: short stacking energy: -41.198 Base-Backbone interact. energy: -0.181 local terms energy: -50.502185 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -12.921 flat angles C4'-P-C4' energy: -9.018 flat angles P-C4'-P energy: -11.440 tors. eta vs tors. theta energy: -1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -125.256194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.256194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.256194 (E_RNA) where: Base-Base interactions energy: -51.554 where: short stacking energy: -29.108 Base-Backbone interact. energy: -0.397 local terms energy: -73.305074 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -9.950 tors. eta vs tors. theta energy: -3.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -254.748042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.748042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.748042 (E_RNA) where: Base-Base interactions energy: -159.196 where: short stacking energy: -79.039 Base-Backbone interact. energy: -0.826 local terms energy: -94.725647 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -11.350 tors. eta vs tors. theta energy: -18.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -190.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.089152 (E_RNA) where: Base-Base interactions energy: -100.014 where: short stacking energy: -42.322 Base-Backbone interact. energy: 1.010 local terms energy: -91.084699 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -126.461249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.461249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.461249 (E_RNA) where: Base-Base interactions energy: -48.191 where: short stacking energy: -46.955 Base-Backbone interact. energy: 1.081 local terms energy: -79.350734 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -11.632 tors. eta vs tors. theta energy: -5.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -128.828493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.828493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.828493 (E_RNA) where: Base-Base interactions energy: -63.797 where: short stacking energy: -32.756 Base-Backbone interact. energy: 0.152 local terms energy: -65.183125 where: bonds (distance) C4'-P energy: -11.587 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -17.843 flat angles P-C4'-P energy: -9.357 tors. eta vs tors. theta energy: -4.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -150.748658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.748658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.748658 (E_RNA) where: Base-Base interactions energy: -67.433 where: short stacking energy: -48.537 Base-Backbone interact. energy: -0.853 local terms energy: -82.463130 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -6.372 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: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -113.910442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.910442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.910442 (E_RNA) where: Base-Base interactions energy: -42.148 where: short stacking energy: -34.465 Base-Backbone interact. energy: -0.363 local terms energy: -71.399050 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -17.470 flat angles C4'-P-C4' energy: -20.994 flat angles P-C4'-P energy: -14.712 tors. eta vs tors. theta energy: 2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -102.162169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.162169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.162169 (E_RNA) where: Base-Base interactions energy: -34.934 where: short stacking energy: -22.577 Base-Backbone interact. energy: -0.555 local terms energy: -66.672864 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: 1.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -242.658042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.658042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.658042 (E_RNA) where: Base-Base interactions energy: -139.275 where: short stacking energy: -72.423 Base-Backbone interact. energy: -0.737 local terms energy: -102.646567 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -20.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -201.222522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.222522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.222522 (E_RNA) where: Base-Base interactions energy: -115.662 where: short stacking energy: -63.616 Base-Backbone interact. energy: -0.051 local terms energy: -85.509410 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -137.363761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.363761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.363761 (E_RNA) where: Base-Base interactions energy: -57.610 where: short stacking energy: -57.610 Base-Backbone interact. energy: -0.495 local terms energy: -79.259494 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -155.891051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.891051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.891051 (E_RNA) where: Base-Base interactions energy: -78.064 where: short stacking energy: -41.907 Base-Backbone interact. energy: 0.166 local terms energy: -77.992525 where: bonds (distance) C4'-P energy: -14.240 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -127.166659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.166659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.166659 (E_RNA) where: Base-Base interactions energy: -67.986 where: short stacking energy: -46.864 Base-Backbone interact. energy: -0.019 local terms energy: -59.161712 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -15.090 flat angles C4'-P-C4' energy: -14.061 flat angles P-C4'-P energy: -8.403 tors. eta vs tors. theta energy: -6.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -118.134578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.134578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.134578 (E_RNA) where: Base-Base interactions energy: -49.605 where: short stacking energy: -48.682 Base-Backbone interact. energy: -0.253 local terms energy: -68.277290 where: bonds (distance) C4'-P energy: -15.260 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -10.389 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: 10, replica: 10 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -120.911595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.911595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.911595 (E_RNA) where: Base-Base interactions energy: -56.102 where: short stacking energy: -35.137 Base-Backbone interact. energy: -0.065 local terms energy: -64.743878 where: bonds (distance) C4'-P energy: -12.942 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -10.908 flat angles P-C4'-P energy: -18.715 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: 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: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -253.341710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.341710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.341710 (E_RNA) where: Base-Base interactions energy: -152.497 where: short stacking energy: -74.480 Base-Backbone interact. energy: 0.238 local terms energy: -101.083365 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -13.655 tors. eta vs tors. theta energy: -21.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -204.498871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.498871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.498871 (E_RNA) where: Base-Base interactions energy: -118.996 where: short stacking energy: -64.227 Base-Backbone interact. energy: -0.834 local terms energy: -84.668192 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -144.386273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.386273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.386273 (E_RNA) where: Base-Base interactions energy: -65.435 where: short stacking energy: -65.435 Base-Backbone interact. energy: -0.005 local terms energy: -78.946147 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -15.123 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -14.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -166.134574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.134574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.134574 (E_RNA) where: Base-Base interactions energy: -94.022 where: short stacking energy: -48.263 Base-Backbone interact. energy: 0.162 local terms energy: -72.274829 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -5.221 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: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -134.996932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.996932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.996932 (E_RNA) where: Base-Base interactions energy: -53.090 where: short stacking energy: -53.290 Base-Backbone interact. energy: 1.151 local terms energy: -83.058312 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -10.065 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: 14 Temperature: 1.300000 Total energy: -125.783828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.783828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.783828 (E_RNA) where: Base-Base interactions energy: -45.968 where: short stacking energy: -38.670 Base-Backbone interact. energy: -0.111 local terms energy: -79.704949 where: bonds (distance) C4'-P energy: -20.752 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -5.409 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: 10, replica: 10 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -104.308199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.308199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.308199 (E_RNA) where: Base-Base interactions energy: -43.954 where: short stacking energy: -33.377 Base-Backbone interact. energy: -0.354 local terms energy: -60.000741 where: bonds (distance) C4'-P energy: -14.469 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -4.555 tors. eta vs tors. theta energy: -2.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -210.841013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.841013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.841013 (E_RNA) where: Base-Base interactions energy: -119.512 where: short stacking energy: -69.850 Base-Backbone interact. energy: 1.130 local terms energy: -92.459270 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -8.050 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: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -237.560915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.560915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.560915 (E_RNA) where: Base-Base interactions energy: -146.173 where: short stacking energy: -82.029 Base-Backbone interact. energy: -0.769 local terms energy: -90.618739 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -15.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -180.288319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.288319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.288319 (E_RNA) where: Base-Base interactions energy: -89.420 where: short stacking energy: -50.706 Base-Backbone interact. energy: -0.295 local terms energy: -90.573510 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -14.149 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: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -130.761269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.761269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.761269 (E_RNA) where: Base-Base interactions energy: -45.752 where: short stacking energy: -40.398 Base-Backbone interact. energy: -0.456 local terms energy: -84.553668 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -10.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -139.716982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.716982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.716982 (E_RNA) where: Base-Base interactions energy: -59.566 where: short stacking energy: -44.238 Base-Backbone interact. energy: -0.080 local terms energy: -80.071752 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -16.430 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -7.224 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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -116.228458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.228458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.228458 (E_RNA) where: Base-Base interactions energy: -48.582 where: short stacking energy: -36.319 Base-Backbone interact. energy: -1.076 local terms energy: -66.570781 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -12.643 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -12.850 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -105.599064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.599064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.599064 (E_RNA) where: Base-Base interactions energy: -41.022 where: short stacking energy: -31.378 Base-Backbone interact. energy: -0.269 local terms energy: -64.307358 where: bonds (distance) C4'-P energy: -10.347 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 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: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -262.626147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.626147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.626147 (E_RNA) where: Base-Base interactions energy: -163.239 where: short stacking energy: -81.817 Base-Backbone interact. energy: -0.377 local terms energy: -99.009624 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -23.187 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: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -233.848928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.848928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.848928 (E_RNA) where: Base-Base interactions energy: -129.380 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.151 local terms energy: -104.317853 where: bonds (distance) C4'-P energy: -20.364 bonds (distance) P-C4' energy: -26.927 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -16.355 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: 6, replica: 4 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -138.881850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.881850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.881850 (E_RNA) where: Base-Base interactions energy: -64.426 where: short stacking energy: -49.370 Base-Backbone interact. energy: -0.838 local terms energy: -73.617722 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -20.693 flat angles C4'-P-C4' energy: -15.139 flat angles P-C4'-P energy: -16.474 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: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -129.222057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.222057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.222057 (E_RNA) where: Base-Base interactions energy: -49.360 where: short stacking energy: -47.856 Base-Backbone interact. energy: 1.583 local terms energy: -81.445058 where: bonds (distance) C4'-P energy: -17.807 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -9.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -121.298987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.298987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.298987 (E_RNA) where: Base-Base interactions energy: -41.098 where: short stacking energy: -39.014 Base-Backbone interact. energy: -0.154 local terms energy: -80.046888 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -10.968 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -111.203508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.203508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.203508 (E_RNA) where: Base-Base interactions energy: -43.864 where: short stacking energy: -43.864 Base-Backbone interact. energy: 2.836 local terms energy: -70.175223 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -2.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -110.713003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.713003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.713003 (E_RNA) where: Base-Base interactions energy: -40.302 where: short stacking energy: -39.435 Base-Backbone interact. energy: 0.592 local terms energy: -71.003550 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -23.050 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: -239.167410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.167410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.167410 (E_RNA) where: Base-Base interactions energy: -138.256 where: short stacking energy: -81.165 Base-Backbone interact. energy: -0.272 local terms energy: -100.639690 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -10.571 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -219.992296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.992296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.992296 (E_RNA) where: Base-Base interactions energy: -134.557 where: short stacking energy: -74.464 Base-Backbone interact. energy: 0.041 local terms energy: -85.476367 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -164.148696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.148696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.148696 (E_RNA) where: Base-Base interactions energy: -72.640 where: short stacking energy: -49.652 Base-Backbone interact. energy: -0.790 local terms energy: -90.718056 where: bonds (distance) C4'-P energy: -24.237 bonds (distance) P-C4' energy: -18.071 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -11.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -121.984469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.984469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.984469 (E_RNA) where: Base-Base interactions energy: -45.859 where: short stacking energy: -32.368 Base-Backbone interact. energy: -0.800 local terms energy: -75.325625 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -19.901 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -0.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -145.896253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.896253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.896253 (E_RNA) where: Base-Base interactions energy: -69.691 where: short stacking energy: -48.448 Base-Backbone interact. energy: -0.158 local terms energy: -76.047557 where: bonds (distance) C4'-P energy: -17.111 bonds (distance) P-C4' energy: -15.706 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -7.850 tors. eta vs tors. theta energy: -14.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -113.369839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.369839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.369839 (E_RNA) where: Base-Base interactions energy: -36.646 where: short stacking energy: -36.598 Base-Backbone interact. energy: -0.383 local terms energy: -76.340334 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -28.933 flat angles C4'-P-C4' energy: -13.602 flat angles P-C4'-P energy: -13.346 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: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -113.290923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.290923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.290923 (E_RNA) where: Base-Base interactions energy: -40.339 where: short stacking energy: -37.705 Base-Backbone interact. energy: -0.580 local terms energy: -72.371567 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -16.215 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -3.610 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: 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: -256.457018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.457018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.457018 (E_RNA) where: Base-Base interactions energy: -145.802 where: short stacking energy: -81.768 Base-Backbone interact. energy: -0.024 local terms energy: -110.631953 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -25.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -206.738338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.738338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.738338 (E_RNA) where: Base-Base interactions energy: -123.112 where: short stacking energy: -72.743 Base-Backbone interact. energy: -0.269 local terms energy: -83.357567 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -19.146 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -189.859968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.859968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.859968 (E_RNA) where: Base-Base interactions energy: -104.466 where: short stacking energy: -60.700 Base-Backbone interact. energy: -0.171 local terms energy: -85.222244 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -17.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -137.370808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.370808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.370808 (E_RNA) where: Base-Base interactions energy: -41.883 where: short stacking energy: -41.624 Base-Backbone interact. energy: -0.902 local terms energy: -94.585833 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -20.214 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -20.412 tors. eta vs tors. theta energy: -10.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -115.300683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.300683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.300683 (E_RNA) where: Base-Base interactions energy: -44.211 where: short stacking energy: -40.374 Base-Backbone interact. energy: -0.169 local terms energy: -70.919897 where: bonds (distance) C4'-P energy: -13.380 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -4.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -135.264724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.264724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.264724 (E_RNA) where: Base-Base interactions energy: -54.365 where: short stacking energy: -42.771 Base-Backbone interact. energy: 0.423 local terms energy: -81.323115 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -16.797 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: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -115.213371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.213371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.213371 (E_RNA) where: Base-Base interactions energy: -44.170 where: short stacking energy: -44.170 Base-Backbone interact. energy: -0.978 local terms energy: -70.065483 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -15.535 flat angles P-C4'-P energy: -11.173 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -348.159433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.159433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.159433 (E_RNA) where: Base-Base interactions energy: -233.421 where: short stacking energy: -103.010 Base-Backbone interact. energy: -2.417 local terms energy: -112.321429 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -21.892 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -366.753230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.753230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.753230 (E_RNA) where: Base-Base interactions energy: -253.206 where: short stacking energy: -111.277 Base-Backbone interact. energy: -0.516 local terms energy: -113.031917 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -252.822600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.822600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.822600 (E_RNA) where: Base-Base interactions energy: -151.787 where: short stacking energy: -97.714 Base-Backbone interact. energy: -0.055 local terms energy: -100.980910 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -25.302 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: 3 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -184.453507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.453507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.453507 (E_RNA) where: Base-Base interactions energy: -96.492 where: short stacking energy: -55.867 Base-Backbone interact. energy: -1.163 local terms energy: -86.798669 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -21.127 flat angles P-C4'-P energy: -9.522 tors. eta vs tors. theta energy: -10.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -139.127479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.127479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.127479 (E_RNA) where: Base-Base interactions energy: -62.246 where: short stacking energy: -40.291 Base-Backbone interact. energy: -1.193 local terms energy: -75.688131 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -17.173 flat angles P-C4'-P energy: -11.018 tors. eta vs tors. theta energy: -1.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -155.088064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.088064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.088064 (E_RNA) where: Base-Base interactions energy: -70.747 where: short stacking energy: -52.994 Base-Backbone interact. energy: -0.162 local terms energy: -84.179178 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -17.424 flat angles C4'-P-C4' energy: -14.763 flat angles P-C4'-P energy: -17.245 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: 8, replica: 10 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -115.607356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.607356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.607356 (E_RNA) where: Base-Base interactions energy: -39.935 where: short stacking energy: -35.155 Base-Backbone interact. energy: -0.212 local terms energy: -75.460221 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -20.032 flat angles P-C4'-P energy: -10.518 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: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -114.590332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.590332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.590332 (E_RNA) where: Base-Base interactions energy: -46.830 where: short stacking energy: -36.361 Base-Backbone interact. energy: -0.485 local terms energy: -67.275565 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -21.445 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: 3.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -114.917417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.917417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.917417 (E_RNA) where: Base-Base interactions energy: -39.813 where: short stacking energy: -39.813 Base-Backbone interact. energy: -0.149 local terms energy: -74.955816 where: bonds (distance) C4'-P energy: -13.740 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -3.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -389.882892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.882892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.882892 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -122.312 Base-Backbone interact. energy: -0.324 local terms energy: -127.169363 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -18.700 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: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -335.197960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.197960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.197960 (E_RNA) where: Base-Base interactions energy: -230.944 where: short stacking energy: -99.306 Base-Backbone interact. energy: -0.092 local terms energy: -104.161851 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -379.471642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.471642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.471642 (E_RNA) where: Base-Base interactions energy: -258.433 where: short stacking energy: -110.669 Base-Backbone interact. energy: 2.480 local terms energy: -123.517928 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -35.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -239.963749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.963749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.963749 (E_RNA) where: Base-Base interactions energy: -131.780 where: short stacking energy: -78.682 Base-Backbone interact. energy: -0.059 local terms energy: -108.124581 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -22.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -203.602381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.602381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.602381 (E_RNA) where: Base-Base interactions energy: -100.866 where: short stacking energy: -68.885 Base-Backbone interact. energy: -0.313 local terms energy: -102.423553 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -11.590 tors. eta vs tors. theta energy: -19.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -161.548260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.548260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.548260 (E_RNA) where: Base-Base interactions energy: -79.226 where: short stacking energy: -45.058 Base-Backbone interact. energy: -0.978 local terms energy: -81.344569 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -5.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -124.830443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.830443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.830443 (E_RNA) where: Base-Base interactions energy: -44.700 where: short stacking energy: -34.651 Base-Backbone interact. energy: -0.205 local terms energy: -79.925576 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -12.887 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: 8, replica: 9 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -131.826108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.826108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.826108 (E_RNA) where: Base-Base interactions energy: -46.537 where: short stacking energy: -46.423 Base-Backbone interact. energy: -1.828 local terms energy: -83.461792 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -15.219 flat angles P-C4'-P energy: -11.571 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: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -119.877035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.877035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.877035 (E_RNA) where: Base-Base interactions energy: -44.885 where: short stacking energy: -43.443 Base-Backbone interact. energy: -0.466 local terms energy: -74.526023 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -8.902 tors. eta vs tors. theta energy: -2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -99.303706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.303706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.303706 (E_RNA) where: Base-Base interactions energy: -29.060 where: short stacking energy: -27.609 Base-Backbone interact. energy: -0.413 local terms energy: -69.831445 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -10.126 tors. eta vs tors. theta energy: 3.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -401.286863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.286863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.286863 (E_RNA) where: Base-Base interactions energy: -278.738 where: short stacking energy: -122.768 Base-Backbone interact. energy: -0.242 local terms energy: -122.306931 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -388.459626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.459626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.459626 (E_RNA) where: Base-Base interactions energy: -263.090 where: short stacking energy: -119.950 Base-Backbone interact. energy: 1.820 local terms energy: -127.189866 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -330.871641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.871641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.871641 (E_RNA) where: Base-Base interactions energy: -221.012 where: short stacking energy: -98.750 Base-Backbone interact. energy: 1.124 local terms energy: -110.983933 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -24.779 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -31.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -240.640017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.640017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.640017 (E_RNA) where: Base-Base interactions energy: -132.248 where: short stacking energy: -84.611 Base-Backbone interact. energy: -0.041 local terms energy: -108.351303 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -19.050 tors. eta vs tors. theta energy: -27.051 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: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -211.970049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.970049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.970049 (E_RNA) where: Base-Base interactions energy: -121.703 where: short stacking energy: -60.518 Base-Backbone interact. energy: -0.166 local terms energy: -90.100957 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -10.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -137.728738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.728738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.728738 (E_RNA) where: Base-Base interactions energy: -60.000 where: short stacking energy: -51.825 Base-Backbone interact. energy: -0.030 local terms energy: -77.698860 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -15.465 flat angles P-C4'-P energy: -13.066 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: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -142.614386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.614386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.614386 (E_RNA) where: Base-Base interactions energy: -61.356 where: short stacking energy: -38.246 Base-Backbone interact. energy: -0.611 local terms energy: -80.647780 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -119.540107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.540107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.540107 (E_RNA) where: Base-Base interactions energy: -54.978 where: short stacking energy: -38.684 Base-Backbone interact. energy: 1.828 local terms energy: -66.390080 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: 2.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -116.677478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.677478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.677478 (E_RNA) where: Base-Base interactions energy: -41.543 where: short stacking energy: -32.929 Base-Backbone interact. energy: -0.267 local terms energy: -74.867167 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -14.169 flat angles P-C4'-P energy: -11.323 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: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -107.680207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.680207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.680207 (E_RNA) where: Base-Base interactions energy: -44.495 where: short stacking energy: -32.801 Base-Backbone interact. energy: 1.161 local terms energy: -64.346333 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -13.844 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: 1.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -399.396970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.396970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.396970 (E_RNA) where: Base-Base interactions energy: -267.751 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.011 local terms energy: -131.634654 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -24.789 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -387.365219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.365219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.365219 (E_RNA) where: Base-Base interactions energy: -264.453 where: short stacking energy: -114.985 Base-Backbone interact. energy: -0.005 local terms energy: -122.907956 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -25.652 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -34.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -333.548254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.548254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.548254 (E_RNA) where: Base-Base interactions energy: -209.193 where: short stacking energy: -94.881 Base-Backbone interact. energy: -0.073 local terms energy: -124.281865 where: bonds (distance) C4'-P energy: -24.059 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -257.134331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.134331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.134331 (E_RNA) where: Base-Base interactions energy: -167.854 where: short stacking energy: -77.908 Base-Backbone interact. energy: -0.550 local terms energy: -88.730501 where: bonds (distance) C4'-P energy: -15.779 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -18.144 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: 22 Temperature: 1.100000 Total energy: -214.643178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.643178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.643178 (E_RNA) where: Base-Base interactions energy: -117.386 where: short stacking energy: -62.273 Base-Backbone interact. energy: -1.562 local terms energy: -95.695492 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -15.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -131.591057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.591057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.591057 (E_RNA) where: Base-Base interactions energy: -53.903 where: short stacking energy: -39.881 Base-Backbone interact. energy: -0.284 local terms energy: -77.404023 where: bonds (distance) C4'-P energy: -16.424 bonds (distance) P-C4' energy: -23.816 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -10.550 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: 7, replica: 4 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -147.084347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.084347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.084347 (E_RNA) where: Base-Base interactions energy: -60.269 where: short stacking energy: -46.586 Base-Backbone interact. energy: -1.196 local terms energy: -85.619170 where: bonds (distance) C4'-P energy: -23.932 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -147.180079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.180079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.180079 (E_RNA) where: Base-Base interactions energy: -67.834 where: short stacking energy: -42.966 Base-Backbone interact. energy: -1.110 local terms energy: -78.236417 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -14.405 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -7.406 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: 22 Temperature: 1.300000 Total energy: -133.679026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.679026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.679026 (E_RNA) where: Base-Base interactions energy: -49.400 where: short stacking energy: -41.272 Base-Backbone interact. energy: -0.180 local terms energy: -84.099156 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -14.070 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: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -110.442752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.442752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.442752 (E_RNA) where: Base-Base interactions energy: -37.805 where: short stacking energy: -35.133 Base-Backbone interact. energy: -0.340 local terms energy: -72.297625 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: -2.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -395.025140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.025140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.025140 (E_RNA) where: Base-Base interactions energy: -265.281 where: short stacking energy: -125.951 Base-Backbone interact. energy: -0.648 local terms energy: -129.095641 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -387.898208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.898208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.898208 (E_RNA) where: Base-Base interactions energy: -263.388 where: short stacking energy: -113.244 Base-Backbone interact. energy: -0.025 local terms energy: -124.485698 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -19.161 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: 3, replica: 5 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -337.640301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.640301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.640301 (E_RNA) where: Base-Base interactions energy: -218.818 where: short stacking energy: -106.751 Base-Backbone interact. energy: -0.493 local terms energy: -118.329793 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -17.871 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -259.247379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.247379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.247379 (E_RNA) where: Base-Base interactions energy: -158.941 where: short stacking energy: -85.139 Base-Backbone interact. energy: -1.339 local terms energy: -98.967254 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -23.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -193.661253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.661253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.661253 (E_RNA) where: Base-Base interactions energy: -98.725 where: short stacking energy: -60.746 Base-Backbone interact. energy: -0.582 local terms energy: -94.354124 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -9.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -126.951149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.951149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.951149 (E_RNA) where: Base-Base interactions energy: -48.653 where: short stacking energy: -39.040 Base-Backbone interact. energy: -0.972 local terms energy: -77.326870 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -17.591 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -1.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -130.904328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.904328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.904328 (E_RNA) where: Base-Base interactions energy: -49.609 where: short stacking energy: -49.514 Base-Backbone interact. energy: -0.487 local terms energy: -80.808328 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -10.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -121.630936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.630936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.630936 (E_RNA) where: Base-Base interactions energy: -39.565 where: short stacking energy: -36.825 Base-Backbone interact. energy: -0.089 local terms energy: -81.977007 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -1.907 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: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -141.358239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.358239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.358239 (E_RNA) where: Base-Base interactions energy: -66.335 where: short stacking energy: -30.853 Base-Backbone interact. energy: -0.615 local terms energy: -74.407855 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -19.492 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -4.730 tors. eta vs tors. theta energy: -4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -109.292576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.292576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.292576 (E_RNA) where: Base-Base interactions energy: -36.780 where: short stacking energy: -35.566 Base-Backbone interact. energy: -0.354 local terms energy: -72.157661 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -16.983 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: 1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -398.167878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.167878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.167878 (E_RNA) where: Base-Base interactions energy: -270.442 where: short stacking energy: -116.594 Base-Backbone interact. energy: -0.688 local terms energy: -127.037618 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -396.930833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.930833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.930833 (E_RNA) where: Base-Base interactions energy: -262.814 where: short stacking energy: -119.299 Base-Backbone interact. energy: -0.005 local terms energy: -134.111889 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -36.755 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: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -337.284546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.284546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.284546 (E_RNA) where: Base-Base interactions energy: -238.720 where: short stacking energy: -96.623 Base-Backbone interact. energy: -0.463 local terms energy: -98.100890 where: bonds (distance) C4'-P energy: -16.182 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -10.673 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: 24 Temperature: 1.050000 Total energy: -269.764810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.764810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.764810 (E_RNA) where: Base-Base interactions energy: -168.450 where: short stacking energy: -91.473 Base-Backbone interact. energy: -0.059 local terms energy: -101.255474 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -27.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -206.871058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.871058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.871058 (E_RNA) where: Base-Base interactions energy: -126.285 where: short stacking energy: -69.080 Base-Backbone interact. energy: -0.300 local terms energy: -80.286191 where: bonds (distance) C4'-P energy: -13.716 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -8.095 tors. eta vs tors. theta energy: -12.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -133.492422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.492422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.492422 (E_RNA) where: Base-Base interactions energy: -53.136 where: short stacking energy: -53.136 Base-Backbone interact. energy: -0.155 local terms energy: -80.201488 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -18.110 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -2.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -186.629244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.629244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.629244 (E_RNA) where: Base-Base interactions energy: -100.872 where: short stacking energy: -61.322 Base-Backbone interact. energy: -0.166 local terms energy: -85.591112 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -116.848420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.848420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.848420 (E_RNA) where: Base-Base interactions energy: -51.961 where: short stacking energy: -49.989 Base-Backbone interact. energy: -0.475 local terms energy: -64.412170 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -11.931 flat angles C4'-P-C4' energy: -19.558 flat angles P-C4'-P energy: -9.685 tors. eta vs tors. theta energy: -5.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -110.900946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.900946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.900946 (E_RNA) where: Base-Base interactions energy: -41.283 where: short stacking energy: -35.179 Base-Backbone interact. energy: -1.324 local terms energy: -68.293586 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -19.064 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -4.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -112.009736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.009736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.009736 (E_RNA) where: Base-Base interactions energy: -38.573 where: short stacking energy: -38.573 Base-Backbone interact. energy: -1.093 local terms energy: -72.343821 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -17.498 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: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -398.007954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.007954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.007954 (E_RNA) where: Base-Base interactions energy: -269.274 where: short stacking energy: -118.277 Base-Backbone interact. energy: -0.001 local terms energy: -128.733382 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -20.463 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: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -385.601883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.601883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.601883 (E_RNA) where: Base-Base interactions energy: -268.349 where: short stacking energy: -119.414 Base-Backbone interact. energy: -0.014 local terms energy: -117.239008 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -18.288 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -353.304070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.304070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.304070 (E_RNA) where: Base-Base interactions energy: -239.377 where: short stacking energy: -98.025 Base-Backbone interact. energy: -0.028 local terms energy: -113.899250 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -31.447 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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -263.942876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.942876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.942876 (E_RNA) where: Base-Base interactions energy: -158.600 where: short stacking energy: -84.539 Base-Backbone interact. energy: -0.172 local terms energy: -105.170580 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -23.157 flat angles C4'-P-C4' energy: -24.110 flat angles P-C4'-P energy: -11.323 tors. eta vs tors. theta energy: -24.895 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: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -197.452574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.452574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.452574 (E_RNA) where: Base-Base interactions energy: -114.413 where: short stacking energy: -64.668 Base-Backbone interact. energy: 0.891 local terms energy: -83.931366 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -20.533 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -11.215 tors. eta vs tors. theta energy: -10.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -201.754047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.754047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.754047 (E_RNA) where: Base-Base interactions energy: -112.375 where: short stacking energy: -62.555 Base-Backbone interact. energy: -0.382 local terms energy: -88.997526 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -9.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -166.802191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.802191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.802191 (E_RNA) where: Base-Base interactions energy: -81.917 where: short stacking energy: -52.297 Base-Backbone interact. energy: 0.019 local terms energy: -84.904329 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -8.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -137.947518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.947518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.947518 (E_RNA) where: Base-Base interactions energy: -60.375 where: short stacking energy: -29.615 Base-Backbone interact. energy: 0.915 local terms energy: -78.486788 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -13.480 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -5.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -122.577301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.577301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.577301 (E_RNA) where: Base-Base interactions energy: -46.556 where: short stacking energy: -33.566 Base-Backbone interact. energy: -1.347 local terms energy: -74.673763 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -15.026 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: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -117.031301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.031301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.031301 (E_RNA) where: Base-Base interactions energy: -36.260 where: short stacking energy: -31.761 Base-Backbone interact. energy: -0.171 local terms energy: -80.600188 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -1.948 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: 26 Temperature: 0.900000 Total energy: -384.796820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.796820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.796820 (E_RNA) where: Base-Base interactions energy: -262.489 where: short stacking energy: -119.031 Base-Backbone interact. energy: 0.243 local terms energy: -122.551245 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -386.924150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.924150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.924150 (E_RNA) where: Base-Base interactions energy: -271.273 where: short stacking energy: -116.786 Base-Backbone interact. energy: -0.001 local terms energy: -115.650193 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -312.058644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.058644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.058644 (E_RNA) where: Base-Base interactions energy: -214.508 where: short stacking energy: -87.717 Base-Backbone interact. energy: -0.126 local terms energy: -97.424603 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -12.718 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -18.753 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: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -260.730478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.730478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.730478 (E_RNA) where: Base-Base interactions energy: -158.988 where: short stacking energy: -85.056 Base-Backbone interact. energy: 0.461 local terms energy: -102.203567 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -24.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -214.138351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.138351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.138351 (E_RNA) where: Base-Base interactions energy: -117.292 where: short stacking energy: -66.603 Base-Backbone interact. energy: 0.545 local terms energy: -97.391310 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -17.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -182.384056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.384056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.384056 (E_RNA) where: Base-Base interactions energy: -106.205 where: short stacking energy: -59.205 Base-Backbone interact. energy: -0.176 local terms energy: -76.002595 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -12.769 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -8.050 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: 10 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -180.287632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.287632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.287632 (E_RNA) where: Base-Base interactions energy: -100.292 where: short stacking energy: -61.501 Base-Backbone interact. energy: -0.355 local terms energy: -79.641014 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -9.164 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -144.296970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.296970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.296970 (E_RNA) where: Base-Base interactions energy: -64.144 where: short stacking energy: -34.003 Base-Backbone interact. energy: -0.482 local terms energy: -79.671746 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -13.302 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -3.554 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: 9 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -115.279142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.279142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.279142 (E_RNA) where: Base-Base interactions energy: -57.736 where: short stacking energy: -32.242 Base-Backbone interact. energy: -0.462 local terms energy: -57.081646 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: 4.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -114.000740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.000740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.000740 (E_RNA) where: Base-Base interactions energy: -41.992 where: short stacking energy: -24.517 Base-Backbone interact. energy: -1.089 local terms energy: -70.920184 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -21.564 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: 2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -394.198981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.198981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.198981 (E_RNA) where: Base-Base interactions energy: -270.478 where: short stacking energy: -124.045 Base-Backbone interact. energy: -0.678 local terms energy: -123.042902 where: bonds (distance) C4'-P energy: -18.863 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -26.685 flat angles P-C4'-P energy: -19.768 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: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -381.670570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.670570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.670570 (E_RNA) where: Base-Base interactions energy: -262.065 where: short stacking energy: -118.790 Base-Backbone interact. energy: -0.013 local terms energy: -119.591815 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -18.811 flat angles C4'-P-C4' energy: -27.976 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -344.460822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.460822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.460822 (E_RNA) where: Base-Base interactions energy: -234.715 where: short stacking energy: -99.776 Base-Backbone interact. energy: -0.094 local terms energy: -109.651537 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -27.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -251.876014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.876014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.876014 (E_RNA) where: Base-Base interactions energy: -140.406 where: short stacking energy: -81.046 Base-Backbone interact. energy: -0.066 local terms energy: -111.404003 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -26.040 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -25.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -216.077339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.077339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.077339 (E_RNA) where: Base-Base interactions energy: -114.107 where: short stacking energy: -57.424 Base-Backbone interact. energy: 0.192 local terms energy: -102.162409 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -16.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -191.139713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.139713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.139713 (E_RNA) where: Base-Base interactions energy: -101.895 where: short stacking energy: -35.903 Base-Backbone interact. energy: -0.308 local terms energy: -88.936887 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -19.434 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: 7, replica: 10 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -163.541028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.541028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.541028 (E_RNA) where: Base-Base interactions energy: -90.305 where: short stacking energy: -43.938 Base-Backbone interact. energy: -0.595 local terms energy: -72.640898 where: bonds (distance) C4'-P energy: -12.377 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -10.290 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: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -125.278717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.278717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.278717 (E_RNA) where: Base-Base interactions energy: -57.681 where: short stacking energy: -45.774 Base-Backbone interact. energy: -1.009 local terms energy: -66.589015 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -16.480 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -2.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -112.381107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.381107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.381107 (E_RNA) where: Base-Base interactions energy: -37.848 where: short stacking energy: -37.848 Base-Backbone interact. energy: -0.119 local terms energy: -74.414566 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -9.869 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -117.335352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.335352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.335352 (E_RNA) where: Base-Base interactions energy: -62.770 where: short stacking energy: -27.820 Base-Backbone interact. energy: 0.190 local terms energy: -54.755102 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -10.782 flat angles C4'-P-C4' energy: -21.583 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: 5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -391.463190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.463190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.463190 (E_RNA) where: Base-Base interactions energy: -265.047 where: short stacking energy: -122.146 Base-Backbone interact. energy: -0.001 local terms energy: -126.415128 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -386.929743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.929743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.929743 (E_RNA) where: Base-Base interactions energy: -260.534 where: short stacking energy: -119.066 Base-Backbone interact. energy: -0.081 local terms energy: -126.315533 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -38.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -350.099357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.099357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.099357 (E_RNA) where: Base-Base interactions energy: -238.131 where: short stacking energy: -96.556 Base-Backbone interact. energy: -0.169 local terms energy: -111.799579 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -19.586 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: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -273.841673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.841673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.841673 (E_RNA) where: Base-Base interactions energy: -161.299 where: short stacking energy: -95.172 Base-Backbone interact. energy: -0.034 local terms energy: -112.508753 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -25.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -201.625135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.625135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.625135 (E_RNA) where: Base-Base interactions energy: -108.866 where: short stacking energy: -53.854 Base-Backbone interact. energy: -0.426 local terms energy: -92.333111 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -12.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -199.749781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.749781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.749781 (E_RNA) where: Base-Base interactions energy: -120.656 where: short stacking energy: -51.312 Base-Backbone interact. energy: -0.797 local terms energy: -78.296784 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -23.671 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -120.972932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.972932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.972932 (E_RNA) where: Base-Base interactions energy: -47.514 where: short stacking energy: -47.514 Base-Backbone interact. energy: -1.174 local terms energy: -72.285308 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -12.841 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -5.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -120.654608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.654608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.654608 (E_RNA) where: Base-Base interactions energy: -57.332 where: short stacking energy: -55.487 Base-Backbone interact. energy: -0.642 local terms energy: -62.681108 where: bonds (distance) C4'-P energy: -12.116 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -21.040 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -0.549 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: 4 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -117.864593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.864593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.864593 (E_RNA) where: Base-Base interactions energy: -59.631 where: short stacking energy: -23.396 Base-Backbone interact. energy: -0.229 local terms energy: -58.004372 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -10.874 flat angles P-C4'-P energy: -8.312 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: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -104.357203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.357203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.357203 (E_RNA) where: Base-Base interactions energy: -59.188 where: short stacking energy: -31.388 Base-Backbone interact. energy: -0.184 local terms energy: -44.985059 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -19.258 flat angles C4'-P-C4' energy: -8.065 flat angles P-C4'-P energy: -4.817 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: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -389.722969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.722969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.722969 (E_RNA) where: Base-Base interactions energy: -265.098 where: short stacking energy: -119.485 Base-Backbone interact. energy: -0.626 local terms energy: -123.999129 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -15.283 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: 2 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -377.876764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.876764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.876764 (E_RNA) where: Base-Base interactions energy: -247.484 where: short stacking energy: -106.804 Base-Backbone interact. energy: -0.001 local terms energy: -130.391270 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -341.364348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.364348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.364348 (E_RNA) where: Base-Base interactions energy: -234.410 where: short stacking energy: -101.293 Base-Backbone interact. energy: -0.134 local terms energy: -106.820862 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -18.990 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -31.865 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: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -249.484171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.484171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.484171 (E_RNA) where: Base-Base interactions energy: -144.374 where: short stacking energy: -87.078 Base-Backbone interact. energy: -0.218 local terms energy: -104.892067 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -240.618460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.618460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.618460 (E_RNA) where: Base-Base interactions energy: -141.136 where: short stacking energy: -60.614 Base-Backbone interact. energy: -0.338 local terms energy: -99.144422 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -18.747 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: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -200.139909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.139909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.139909 (E_RNA) where: Base-Base interactions energy: -109.207 where: short stacking energy: -62.543 Base-Backbone interact. energy: -0.357 local terms energy: -90.575986 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -19.647 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -13.410 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: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -152.028468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.028468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.028468 (E_RNA) where: Base-Base interactions energy: -70.869 where: short stacking energy: -55.129 Base-Backbone interact. energy: -1.067 local terms energy: -80.092431 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -6.337 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: 4 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -122.506505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.506505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.506505 (E_RNA) where: Base-Base interactions energy: -42.117 where: short stacking energy: -34.173 Base-Backbone interact. energy: 0.301 local terms energy: -80.689745 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -21.351 flat angles P-C4'-P energy: -13.719 tors. eta vs tors. theta energy: -4.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -123.040204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.040204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.040204 (E_RNA) where: Base-Base interactions energy: -43.767 where: short stacking energy: -39.337 Base-Backbone interact. energy: 2.419 local terms energy: -81.692063 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -109.751857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.751857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.751857 (E_RNA) where: Base-Base interactions energy: -37.144 where: short stacking energy: -32.749 Base-Backbone interact. energy: -0.076 local terms energy: -72.531255 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -15.636 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -390.032476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.032476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.032476 (E_RNA) where: Base-Base interactions energy: -264.427 where: short stacking energy: -119.735 Base-Backbone interact. energy: -0.248 local terms energy: -125.357193 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -37.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -375.660856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.660856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.660856 (E_RNA) where: Base-Base interactions energy: -256.171 where: short stacking energy: -108.745 Base-Backbone interact. energy: -0.424 local terms energy: -119.066538 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -34.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -331.690390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.690390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.690390 (E_RNA) where: Base-Base interactions energy: -228.828 where: short stacking energy: -106.477 Base-Backbone interact. energy: -0.393 local terms energy: -102.469406 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -30.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -271.096429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.096429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.096429 (E_RNA) where: Base-Base interactions energy: -175.939 where: short stacking energy: -82.196 Base-Backbone interact. energy: 0.741 local terms energy: -95.898623 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -236.481505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.481505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.481505 (E_RNA) where: Base-Base interactions energy: -138.899 where: short stacking energy: -55.569 Base-Backbone interact. energy: -0.588 local terms energy: -96.994336 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -147.150566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.150566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.150566 (E_RNA) where: Base-Base interactions energy: -75.670 where: short stacking energy: -55.863 Base-Backbone interact. energy: -0.951 local terms energy: -70.530071 where: bonds (distance) C4'-P energy: -14.256 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -5.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -137.001230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.001230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.001230 (E_RNA) where: Base-Base interactions energy: -48.486 where: short stacking energy: -48.486 Base-Backbone interact. energy: -0.362 local terms energy: -88.153667 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -143.717957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.717957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.717957 (E_RNA) where: Base-Base interactions energy: -55.406 where: short stacking energy: -53.132 Base-Backbone interact. energy: 0.957 local terms energy: -89.268226 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -8.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -105.792895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.792895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.792895 (E_RNA) where: Base-Base interactions energy: -44.689 where: short stacking energy: -34.311 Base-Backbone interact. energy: -0.566 local terms energy: -60.537658 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -9.564 tors. eta vs tors. theta energy: 7.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -102.747151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.747151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.747151 (E_RNA) where: Base-Base interactions energy: -23.792 where: short stacking energy: -21.370 Base-Backbone interact. energy: -0.207 local terms energy: -78.747961 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -5.363 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: 1, replica: 2 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -389.065744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.065744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.065744 (E_RNA) where: Base-Base interactions energy: -261.739 where: short stacking energy: -114.429 Base-Backbone interact. energy: -0.397 local terms energy: -126.929232 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -19.532 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: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -378.814101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.814101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.814101 (E_RNA) where: Base-Base interactions energy: -255.588 where: short stacking energy: -114.255 Base-Backbone interact. energy: -0.009 local terms energy: -123.217102 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -27.605 flat angles P-C4'-P energy: -17.875 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: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -335.460819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.460819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.460819 (E_RNA) where: Base-Base interactions energy: -236.453 where: short stacking energy: -98.756 Base-Backbone interact. energy: -0.069 local terms energy: -98.938614 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -6.841 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -282.105568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.105568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.105568 (E_RNA) where: Base-Base interactions energy: -181.297 where: short stacking energy: -91.390 Base-Backbone interact. energy: 0.087 local terms energy: -100.895304 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -20.527 flat angles P-C4'-P energy: -14.569 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: 3 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -256.911068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.911068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.911068 (E_RNA) where: Base-Base interactions energy: -159.060 where: short stacking energy: -71.477 Base-Backbone interact. energy: -0.271 local terms energy: -97.580105 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -22.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -154.048988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.048988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.048988 (E_RNA) where: Base-Base interactions energy: -68.784 where: short stacking energy: -44.367 Base-Backbone interact. energy: -0.908 local terms energy: -84.357256 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -14.280 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: 7, replica: 8 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -176.007409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.007409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.007409 (E_RNA) where: Base-Base interactions energy: -95.202 where: short stacking energy: -47.875 Base-Backbone interact. energy: -0.758 local terms energy: -80.047450 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -9.279 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: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -142.656444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.656444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.656444 (E_RNA) where: Base-Base interactions energy: -68.918 where: short stacking energy: -33.234 Base-Backbone interact. energy: -0.418 local terms energy: -73.320407 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: 4.861 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: 31 Temperature: 1.300000 Total energy: -119.162086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.162086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.162086 (E_RNA) where: Base-Base interactions energy: -43.005 where: short stacking energy: -35.084 Base-Backbone interact. energy: -1.146 local terms energy: -75.011178 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -127.015920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.015920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.015920 (E_RNA) where: Base-Base interactions energy: -65.054 where: short stacking energy: -57.294 Base-Backbone interact. energy: -0.320 local terms energy: -61.641775 where: bonds (distance) C4'-P energy: -12.716 bonds (distance) P-C4' energy: -9.063 flat angles C4'-P-C4' energy: -17.813 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -7.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -392.697096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.697096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.697096 (E_RNA) where: Base-Base interactions energy: -265.575 where: short stacking energy: -127.861 Base-Backbone interact. energy: -0.710 local terms energy: -126.411958 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -38.776 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: 32 Temperature: 0.950000 Total energy: -397.449495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.449495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.449495 (E_RNA) where: Base-Base interactions energy: -269.428 where: short stacking energy: -125.714 Base-Backbone interact. energy: -0.291 local terms energy: -127.730552 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -345.223594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.223594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.223594 (E_RNA) where: Base-Base interactions energy: -228.648 where: short stacking energy: -95.488 Base-Backbone interact. energy: -0.202 local terms energy: -116.374105 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -30.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -289.385685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.385685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.385685 (E_RNA) where: Base-Base interactions energy: -184.425 where: short stacking energy: -87.202 Base-Backbone interact. energy: -0.403 local terms energy: -104.557483 where: bonds (distance) C4'-P energy: -17.681 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -28.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -230.817493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.817493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.817493 (E_RNA) where: Base-Base interactions energy: -142.389 where: short stacking energy: -52.030 Base-Backbone interact. energy: -1.178 local terms energy: -87.249918 where: bonds (distance) C4'-P energy: -23.576 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -20.604 flat angles P-C4'-P energy: -7.118 tors. eta vs tors. theta energy: -12.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -125.600588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.600588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.600588 (E_RNA) where: Base-Base interactions energy: -54.233 where: short stacking energy: -42.921 Base-Backbone interact. energy: -2.272 local terms energy: -69.095625 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -14.093 flat angles C4'-P-C4' energy: -14.565 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -179.796096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.796096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.796096 (E_RNA) where: Base-Base interactions energy: -88.616 where: short stacking energy: -52.105 Base-Backbone interact. energy: -1.574 local terms energy: -89.606499 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -132.373999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.373999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.373999 (E_RNA) where: Base-Base interactions energy: -48.729 where: short stacking energy: -44.422 Base-Backbone interact. energy: -1.177 local terms energy: -82.468488 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -9.297 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: 10 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -114.787887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.787887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.787887 (E_RNA) where: Base-Base interactions energy: -38.905 where: short stacking energy: -37.508 Base-Backbone interact. energy: -0.182 local terms energy: -75.700810 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -0.459 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: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -121.911968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.911968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.911968 (E_RNA) where: Base-Base interactions energy: -57.423 where: short stacking energy: -34.646 Base-Backbone interact. energy: -0.796 local terms energy: -63.693254 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -15.839 flat angles P-C4'-P energy: -8.400 tors. eta vs tors. theta energy: 6.740 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: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -393.621434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.621434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.621434 (E_RNA) where: Base-Base interactions energy: -266.156 where: short stacking energy: -113.464 Base-Backbone interact. energy: -0.323 local terms energy: -127.142169 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -388.112876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.112876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.112876 (E_RNA) where: Base-Base interactions energy: -273.910 where: short stacking energy: -123.848 Base-Backbone interact. energy: -0.646 local terms energy: -113.557093 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -33.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -352.965065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.965065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.965065 (E_RNA) where: Base-Base interactions energy: -228.876 where: short stacking energy: -91.243 Base-Backbone interact. energy: -0.056 local terms energy: -124.033767 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -32.304 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: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -292.718999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.718999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.718999 (E_RNA) where: Base-Base interactions energy: -190.895 where: short stacking energy: -79.528 Base-Backbone interact. energy: -1.109 local terms energy: -100.715090 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -20.000 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -21.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -237.956409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.956409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.956409 (E_RNA) where: Base-Base interactions energy: -157.793 where: short stacking energy: -62.494 Base-Backbone interact. energy: -0.895 local terms energy: -79.268303 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -15.235 flat angles P-C4'-P energy: -12.814 tors. eta vs tors. theta energy: -8.646 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: 8 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -198.097876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.097876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.097876 (E_RNA) where: Base-Base interactions energy: -111.764 where: short stacking energy: -64.253 Base-Backbone interact. energy: -0.184 local terms energy: -86.148979 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -16.993 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -13.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -126.366471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.366471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.366471 (E_RNA) where: Base-Base interactions energy: -46.335 where: short stacking energy: -45.626 Base-Backbone interact. energy: -0.187 local terms energy: -79.844501 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -119.288179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.288179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.288179 (E_RNA) where: Base-Base interactions energy: -45.449 where: short stacking energy: -35.269 Base-Backbone interact. energy: 0.216 local terms energy: -74.055328 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -0.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -127.455999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.455999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.455999 (E_RNA) where: Base-Base interactions energy: -49.976 where: short stacking energy: -35.764 Base-Backbone interact. energy: -1.066 local terms energy: -76.413157 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -22.796 flat angles P-C4'-P energy: -9.719 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -99.109107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.109107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.109107 (E_RNA) where: Base-Base interactions energy: -36.434 where: short stacking energy: -33.789 Base-Backbone interact. energy: -0.379 local terms energy: -62.296907 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -8.250 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: 1, replica: 2 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -400.035314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.035314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.035314 (E_RNA) where: Base-Base interactions energy: -279.149 where: short stacking energy: -121.637 Base-Backbone interact. energy: -0.709 local terms energy: -120.176779 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -382.817619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.817619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.817619 (E_RNA) where: Base-Base interactions energy: -256.450 where: short stacking energy: -116.733 Base-Backbone interact. energy: -0.114 local terms energy: -126.253824 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -339.535000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.535000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.535000 (E_RNA) where: Base-Base interactions energy: -230.698 where: short stacking energy: -88.680 Base-Backbone interact. energy: -1.404 local terms energy: -107.432550 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -14.039 flat angles C4'-P-C4' energy: -21.616 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -32.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -283.852226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.852226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.852226 (E_RNA) where: Base-Base interactions energy: -177.363 where: short stacking energy: -87.123 Base-Backbone interact. energy: -0.268 local terms energy: -106.220960 where: bonds (distance) C4'-P energy: -20.299 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -23.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -222.033894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.033894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.033894 (E_RNA) where: Base-Base interactions energy: -120.830 where: short stacking energy: -66.795 Base-Backbone interact. energy: -0.154 local terms energy: -101.050087 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -18.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -248.743869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.743869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.743869 (E_RNA) where: Base-Base interactions energy: -141.868 where: short stacking energy: -65.909 Base-Backbone interact. energy: 0.626 local terms energy: -107.501906 where: bonds (distance) C4'-P energy: -27.222 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -16.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -126.152908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.152908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.152908 (E_RNA) where: Base-Base interactions energy: -46.282 where: short stacking energy: -45.155 Base-Backbone interact. energy: -0.269 local terms energy: -79.602150 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -5.055 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: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -114.902562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.902562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.902562 (E_RNA) where: Base-Base interactions energy: -36.307 where: short stacking energy: -35.942 Base-Backbone interact. energy: -0.317 local terms energy: -78.278126 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -17.020 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -7.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -113.917806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.917806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.917806 (E_RNA) where: Base-Base interactions energy: -42.226 where: short stacking energy: -42.226 Base-Backbone interact. energy: -0.066 local terms energy: -71.625091 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -17.351 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -7.353 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: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -105.292298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.292298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.292298 (E_RNA) where: Base-Base interactions energy: -37.342 where: short stacking energy: -17.935 Base-Backbone interact. energy: 1.267 local terms energy: -69.216764 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -18.371 flat angles P-C4'-P energy: -13.732 tors. eta vs tors. theta energy: 3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -387.772370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.772370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.772370 (E_RNA) where: Base-Base interactions energy: -265.687 where: short stacking energy: -116.293 Base-Backbone interact. energy: -0.268 local terms energy: -121.817035 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -37.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -381.715947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.715947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.715947 (E_RNA) where: Base-Base interactions energy: -252.811 where: short stacking energy: -110.919 Base-Backbone interact. energy: -0.023 local terms energy: -128.882319 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -349.219446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.219446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.219446 (E_RNA) where: Base-Base interactions energy: -231.419 where: short stacking energy: -98.883 Base-Backbone interact. energy: -1.152 local terms energy: -116.648618 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -286.843729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.843729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.843729 (E_RNA) where: Base-Base interactions energy: -178.295 where: short stacking energy: -93.381 Base-Backbone interact. energy: -1.356 local terms energy: -107.192503 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -29.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -208.729231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.729231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.729231 (E_RNA) where: Base-Base interactions energy: -130.630 where: short stacking energy: -63.238 Base-Backbone interact. energy: -0.235 local terms energy: -77.863610 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -14.095 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -13.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -239.455995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.455995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.455995 (E_RNA) where: Base-Base interactions energy: -156.750 where: short stacking energy: -70.802 Base-Backbone interact. energy: -0.423 local terms energy: -82.283227 where: bonds (distance) C4'-P energy: -11.786 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -18.832 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: 35 Temperature: 1.200000 Total energy: -161.239316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.239316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.239316 (E_RNA) where: Base-Base interactions energy: -80.369 where: short stacking energy: -47.439 Base-Backbone interact. energy: -0.050 local terms energy: -80.820391 where: bonds (distance) C4'-P energy: -15.643 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -15.871 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: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -119.338056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.338056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.338056 (E_RNA) where: Base-Base interactions energy: -44.853 where: short stacking energy: -38.085 Base-Backbone interact. energy: -0.660 local terms energy: -73.825024 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -12.626 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -3.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -105.333930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.333930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.333930 (E_RNA) where: Base-Base interactions energy: -33.578 where: short stacking energy: -25.085 Base-Backbone interact. energy: -0.186 local terms energy: -71.570680 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -25.381 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -15.129 tors. eta vs tors. theta energy: 2.139 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: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -108.283199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.283199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.283199 (E_RNA) where: Base-Base interactions energy: -30.022 where: short stacking energy: -30.022 Base-Backbone interact. energy: -0.762 local terms energy: -77.499909 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -13.990 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -1.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -394.833777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.833777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.833777 (E_RNA) where: Base-Base interactions energy: -267.646 where: short stacking energy: -118.682 Base-Backbone interact. energy: -1.022 local terms energy: -126.166198 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -373.584102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.584102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.584102 (E_RNA) where: Base-Base interactions energy: -247.389 where: short stacking energy: -104.617 Base-Backbone interact. energy: -0.710 local terms energy: -125.484911 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -35.928 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: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -342.560058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.560058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.560058 (E_RNA) where: Base-Base interactions energy: -221.652 where: short stacking energy: -90.101 Base-Backbone interact. energy: 0.437 local terms energy: -121.345716 where: bonds (distance) C4'-P energy: -25.938 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -29.307 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -286.817073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.817073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.817073 (E_RNA) where: Base-Base interactions energy: -181.795 where: short stacking energy: -71.998 Base-Backbone interact. energy: -0.399 local terms energy: -104.622957 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -18.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -221.978416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.978416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.978416 (E_RNA) where: Base-Base interactions energy: -126.363 where: short stacking energy: -61.928 Base-Backbone interact. energy: -0.695 local terms energy: -94.920880 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -18.627 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: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -203.449201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.449201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.449201 (E_RNA) where: Base-Base interactions energy: -120.284 where: short stacking energy: -55.878 Base-Backbone interact. energy: -0.538 local terms energy: -82.627675 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -7.989 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: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -164.770565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.770565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.770565 (E_RNA) where: Base-Base interactions energy: -83.553 where: short stacking energy: -57.044 Base-Backbone interact. energy: -0.499 local terms energy: -80.718254 where: bonds (distance) C4'-P energy: -12.478 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -20.781 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -12.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -124.540101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.540101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.540101 (E_RNA) where: Base-Base interactions energy: -46.236 where: short stacking energy: -43.991 Base-Backbone interact. energy: 2.377 local terms energy: -80.680675 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -20.511 flat angles P-C4'-P energy: -12.007 tors. eta vs tors. theta energy: -6.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -107.926186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.926186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.926186 (E_RNA) where: Base-Base interactions energy: -38.529 where: short stacking energy: -33.925 Base-Backbone interact. energy: -0.026 local terms energy: -69.371560 where: bonds (distance) C4'-P energy: -12.252 bonds (distance) P-C4' energy: -19.874 flat angles C4'-P-C4' energy: -24.275 flat angles P-C4'-P energy: -13.332 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: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -119.561153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.561153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.561153 (E_RNA) where: Base-Base interactions energy: -49.641 where: short stacking energy: -45.234 Base-Backbone interact. energy: -0.091 local terms energy: -69.829546 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -4.837 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -11.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -386.379632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.379632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.379632 (E_RNA) where: Base-Base interactions energy: -257.851 where: short stacking energy: -118.146 Base-Backbone interact. energy: -0.144 local terms energy: -128.384893 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -391.733617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.733617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.733617 (E_RNA) where: Base-Base interactions energy: -262.678 where: short stacking energy: -118.552 Base-Backbone interact. energy: -0.355 local terms energy: -128.700403 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -329.219896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.219896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.219896 (E_RNA) where: Base-Base interactions energy: -216.098 where: short stacking energy: -85.772 Base-Backbone interact. energy: -0.275 local terms energy: -112.847211 where: bonds (distance) C4'-P energy: -16.341 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -27.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -274.229817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.229817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.229817 (E_RNA) where: Base-Base interactions energy: -176.978 where: short stacking energy: -88.906 Base-Backbone interact. energy: -0.043 local terms energy: -97.208746 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -14.974 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: 5, replica: 3 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -221.495858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.495858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.495858 (E_RNA) where: Base-Base interactions energy: -128.353 where: short stacking energy: -73.291 Base-Backbone interact. energy: -0.141 local terms energy: -93.002255 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -10.497 tors. eta vs tors. theta energy: -20.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -251.243931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.243931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.243931 (E_RNA) where: Base-Base interactions energy: -153.208 where: short stacking energy: -70.437 Base-Backbone interact. energy: -0.492 local terms energy: -97.544113 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -19.709 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -14.701 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: 37 Temperature: 1.200000 Total energy: -133.105455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.105455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.105455 (E_RNA) where: Base-Base interactions energy: -58.407 where: short stacking energy: -38.059 Base-Backbone interact. energy: -0.068 local terms energy: -74.630602 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -16.507 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -5.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -145.255741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.255741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.255741 (E_RNA) where: Base-Base interactions energy: -80.758 where: short stacking energy: -42.818 Base-Backbone interact. energy: 2.359 local terms energy: -66.856663 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -6.518 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -8.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -108.720050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.720050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.720050 (E_RNA) where: Base-Base interactions energy: -44.328 where: short stacking energy: -24.571 Base-Backbone interact. energy: -0.601 local terms energy: -63.791371 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -15.510 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: 2.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -107.327101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.327101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.327101 (E_RNA) where: Base-Base interactions energy: -36.664 where: short stacking energy: -35.782 Base-Backbone interact. energy: 1.580 local terms energy: -72.242855 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -8.659 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: 38 Temperature: 0.900000 Total energy: -386.466522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.466522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.466522 (E_RNA) where: Base-Base interactions energy: -261.965 where: short stacking energy: -121.892 Base-Backbone interact. energy: -0.750 local terms energy: -123.751270 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -16.426 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -37.669 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: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -391.748108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.748108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.748108 (E_RNA) where: Base-Base interactions energy: -269.944 where: short stacking energy: -117.533 Base-Backbone interact. energy: 0.230 local terms energy: -122.033554 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -17.687 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: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -334.382747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.382747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.382747 (E_RNA) where: Base-Base interactions energy: -220.487 where: short stacking energy: -89.696 Base-Backbone interact. energy: -0.306 local terms energy: -113.589299 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -285.230868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.230868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.230868 (E_RNA) where: Base-Base interactions energy: -184.734 where: short stacking energy: -84.740 Base-Backbone interact. energy: -0.281 local terms energy: -100.215532 where: bonds (distance) C4'-P energy: -18.149 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -20.061 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -19.663 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: 8 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -263.800411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.800411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.800411 (E_RNA) where: Base-Base interactions energy: -169.057 where: short stacking energy: -82.288 Base-Backbone interact. energy: -0.021 local terms energy: -94.722662 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -12.672 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: 6, replica: 3 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -212.807855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.807855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.807855 (E_RNA) where: Base-Base interactions energy: -113.018 where: short stacking energy: -66.748 Base-Backbone interact. energy: -0.152 local terms energy: -99.637699 where: bonds (distance) C4'-P energy: -18.485 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -21.496 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -15.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -124.006315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.006315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.006315 (E_RNA) where: Base-Base interactions energy: -53.247 where: short stacking energy: -47.975 Base-Backbone interact. energy: 2.810 local terms energy: -73.569610 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -5.484 tors. eta vs tors. theta energy: -5.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -112.730831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.730831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.730831 (E_RNA) where: Base-Base interactions energy: -40.223 where: short stacking energy: -31.721 Base-Backbone interact. energy: -0.491 local terms energy: -72.016809 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -3.876 tors. eta vs tors. theta energy: -4.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -117.129434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.129434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.129434 (E_RNA) where: Base-Base interactions energy: -45.210 where: short stacking energy: -40.764 Base-Backbone interact. energy: -0.196 local terms energy: -71.723694 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -14.699 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -1.407 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: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -110.428188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.428188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.428188 (E_RNA) where: Base-Base interactions energy: -45.416 where: short stacking energy: -41.226 Base-Backbone interact. energy: -0.082 local terms energy: -64.930525 where: bonds (distance) C4'-P energy: -15.840 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -13.750 flat angles P-C4'-P energy: -12.334 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: 2 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -391.597242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.597242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.597242 (E_RNA) where: Base-Base interactions energy: -269.740 where: short stacking energy: -116.773 Base-Backbone interact. energy: -0.107 local terms energy: -121.750900 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -35.956 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: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -382.655181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.655181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.655181 (E_RNA) where: Base-Base interactions energy: -257.985 where: short stacking energy: -112.412 Base-Backbone interact. energy: -0.328 local terms energy: -124.342402 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -16.170 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: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -321.858650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.858650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.858650 (E_RNA) where: Base-Base interactions energy: -214.876 where: short stacking energy: -96.386 Base-Backbone interact. energy: -0.779 local terms energy: -106.204049 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -13.693 tors. eta vs tors. theta energy: -28.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -292.108598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.108598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.108598 (E_RNA) where: Base-Base interactions energy: -186.461 where: short stacking energy: -84.530 Base-Backbone interact. energy: -0.584 local terms energy: -105.063977 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -21.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -275.306464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.306464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.306464 (E_RNA) where: Base-Base interactions energy: -174.980 where: short stacking energy: -80.906 Base-Backbone interact. energy: -0.953 local terms energy: -99.373541 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -202.501241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.501241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.501241 (E_RNA) where: Base-Base interactions energy: -128.327 where: short stacking energy: -63.410 Base-Backbone interact. energy: -0.293 local terms energy: -73.881068 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -16.617 flat angles C4'-P-C4' energy: -15.490 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -14.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -136.635200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.635200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.635200 (E_RNA) where: Base-Base interactions energy: -55.437 where: short stacking energy: -39.217 Base-Backbone interact. energy: -0.107 local terms energy: -81.090721 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -19.064 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: 8, replica: 6 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -130.454827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.454827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.454827 (E_RNA) where: Base-Base interactions energy: -54.283 where: short stacking energy: -46.135 Base-Backbone interact. energy: -0.376 local terms energy: -75.795961 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -7.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -111.598880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.598880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.598880 (E_RNA) where: Base-Base interactions energy: -29.271 where: short stacking energy: -29.371 Base-Backbone interact. energy: -0.604 local terms energy: -81.723648 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -11.566 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -4.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -107.405692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.405692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.405692 (E_RNA) where: Base-Base interactions energy: -36.975 where: short stacking energy: -17.717 Base-Backbone interact. energy: 0.419 local terms energy: -70.850484 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: 4.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -395.038771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.038771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.038771 (E_RNA) where: Base-Base interactions energy: -269.152 where: short stacking energy: -118.722 Base-Backbone interact. energy: -1.919 local terms energy: -123.967524 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -35.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -392.051949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.051949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.051949 (E_RNA) where: Base-Base interactions energy: -268.990 where: short stacking energy: -117.826 Base-Backbone interact. energy: -0.212 local terms energy: -122.849466 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -339.508673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.508673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.508673 (E_RNA) where: Base-Base interactions energy: -227.814 where: short stacking energy: -91.903 Base-Backbone interact. energy: -0.943 local terms energy: -110.751918 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -30.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -295.579467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.579467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.579467 (E_RNA) where: Base-Base interactions energy: -191.797 where: short stacking energy: -87.097 Base-Backbone interact. energy: -0.348 local terms energy: -103.434832 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -14.105 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -22.728 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: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -273.536762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.536762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.536762 (E_RNA) where: Base-Base interactions energy: -176.678 where: short stacking energy: -74.893 Base-Backbone interact. energy: -0.333 local terms energy: -96.525807 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -18.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -217.122437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.122437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.122437 (E_RNA) where: Base-Base interactions energy: -119.518 where: short stacking energy: -67.081 Base-Backbone interact. energy: -0.186 local terms energy: -97.419094 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -18.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -133.581503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.581503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.581503 (E_RNA) where: Base-Base interactions energy: -52.072 where: short stacking energy: -51.183 Base-Backbone interact. energy: -0.099 local terms energy: -81.410717 where: bonds (distance) C4'-P energy: -14.354 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -14.201 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: 8, replica: 10 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -162.885700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.885700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.885700 (E_RNA) where: Base-Base interactions energy: -77.569 where: short stacking energy: -39.558 Base-Backbone interact. energy: -0.309 local terms energy: -85.008145 where: bonds (distance) C4'-P energy: -19.083 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -8.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -118.674727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.674727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.674727 (E_RNA) where: Base-Base interactions energy: -41.803 where: short stacking energy: -35.691 Base-Backbone interact. energy: -1.311 local terms energy: -75.560919 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -17.221 flat angles P-C4'-P energy: -13.486 tors. eta vs tors. theta energy: 5.707 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: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -104.858726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.858726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.858726 (E_RNA) where: Base-Base interactions energy: -51.906 where: short stacking energy: -38.457 Base-Backbone interact. energy: -1.473 local terms energy: -51.479397 where: bonds (distance) C4'-P energy: -10.252 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -7.248 flat angles P-C4'-P energy: -15.982 tors. eta vs tors. theta energy: -0.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -396.626150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.626150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.626150 (E_RNA) where: Base-Base interactions energy: -265.668 where: short stacking energy: -118.906 Base-Backbone interact. energy: -0.802 local terms energy: -130.156248 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -35.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -389.146216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.146216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.146216 (E_RNA) where: Base-Base interactions energy: -255.976 where: short stacking energy: -119.068 Base-Backbone interact. energy: -0.036 local terms energy: -133.134227 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -39.693 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -329.799757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.799757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.799757 (E_RNA) where: Base-Base interactions energy: -222.160 where: short stacking energy: -84.671 Base-Backbone interact. energy: -0.058 local terms energy: -107.582256 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -20.411 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -287.680829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.680829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.680829 (E_RNA) where: Base-Base interactions energy: -190.841 where: short stacking energy: -85.198 Base-Backbone interact. energy: -0.304 local terms energy: -96.535837 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -260.230356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.230356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.230356 (E_RNA) where: Base-Base interactions energy: -166.152 where: short stacking energy: -64.113 Base-Backbone interact. energy: -2.224 local terms energy: -91.853976 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -291.162392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.162392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.162392 (E_RNA) where: Base-Base interactions energy: -183.858 where: short stacking energy: -63.263 Base-Backbone interact. energy: -0.367 local terms energy: -106.937695 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -20.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -179.053518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.053518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.053518 (E_RNA) where: Base-Base interactions energy: -99.782 where: short stacking energy: -48.133 Base-Backbone interact. energy: -0.166 local terms energy: -79.105752 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -15.311 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -1.862 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: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -127.288614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.288614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.288614 (E_RNA) where: Base-Base interactions energy: -47.261 where: short stacking energy: -37.507 Base-Backbone interact. energy: -0.118 local terms energy: -79.909596 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -10.381 tors. eta vs tors. theta energy: -5.344 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: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -126.772844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.772844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.772844 (E_RNA) where: Base-Base interactions energy: -64.769 where: short stacking energy: -44.664 Base-Backbone interact. energy: 0.868 local terms energy: -62.871525 where: bonds (distance) C4'-P energy: -11.000 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -13.156 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -8.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -110.573608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.573608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.573608 (E_RNA) where: Base-Base interactions energy: -36.706 where: short stacking energy: -36.706 Base-Backbone interact. energy: -0.299 local terms energy: -73.569127 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -391.404805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.404805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.404805 (E_RNA) where: Base-Base interactions energy: -272.254 where: short stacking energy: -120.670 Base-Backbone interact. energy: -0.902 local terms energy: -118.248511 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -19.893 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -17.314 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -382.241188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.241188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.241188 (E_RNA) where: Base-Base interactions energy: -261.017 where: short stacking energy: -113.521 Base-Backbone interact. energy: -0.377 local terms energy: -120.847531 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -36.098 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -337.528187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.528187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.528187 (E_RNA) where: Base-Base interactions energy: -226.670 where: short stacking energy: -92.534 Base-Backbone interact. energy: -0.005 local terms energy: -110.852966 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -10.589 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: 4, replica: 8 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -306.252879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.252879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.252879 (E_RNA) where: Base-Base interactions energy: -198.934 where: short stacking energy: -94.350 Base-Backbone interact. energy: -0.887 local terms energy: -106.431864 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -26.806 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: 3 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -281.163264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.163264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.163264 (E_RNA) where: Base-Base interactions energy: -186.982 where: short stacking energy: -79.341 Base-Backbone interact. energy: 1.014 local terms energy: -95.195283 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -20.792 flat angles P-C4'-P energy: -12.789 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: 6, replica: 1 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -241.128355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.128355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.128355 (E_RNA) where: Base-Base interactions energy: -147.288 where: short stacking energy: -74.960 Base-Backbone interact. energy: -1.061 local terms energy: -92.779462 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -3.449 tors. eta vs tors. theta energy: -18.178 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: 6 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -192.952360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.952360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.952360 (E_RNA) where: Base-Base interactions energy: -115.892 where: short stacking energy: -58.600 Base-Backbone interact. energy: -0.863 local terms energy: -76.197583 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -5.180 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: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -121.774548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.774548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.774548 (E_RNA) where: Base-Base interactions energy: -47.170 where: short stacking energy: -32.359 Base-Backbone interact. energy: -1.020 local terms energy: -73.584303 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -6.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -114.794383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.794383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.794383 (E_RNA) where: Base-Base interactions energy: -46.196 where: short stacking energy: -26.683 Base-Backbone interact. energy: -0.487 local terms energy: -68.111528 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -17.070 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -125.197606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.197606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.197606 (E_RNA) where: Base-Base interactions energy: -58.873 where: short stacking energy: -36.449 Base-Backbone interact. energy: 0.433 local terms energy: -66.757861 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -5.821 tors. eta vs tors. theta energy: -1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -397.688253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.688253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.688253 (E_RNA) where: Base-Base interactions energy: -272.352 where: short stacking energy: -124.725 Base-Backbone interact. energy: -0.174 local terms energy: -125.162659 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -27.446 flat angles C4'-P-C4' energy: -23.138 flat angles P-C4'-P energy: -16.434 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: 43 Temperature: 0.950000 Total energy: -396.608082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.608082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.608082 (E_RNA) where: Base-Base interactions energy: -270.547 where: short stacking energy: -126.182 Base-Backbone interact. energy: -0.082 local terms energy: -125.979131 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -26.615 flat angles P-C4'-P energy: -20.492 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -337.016811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.016811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.016811 (E_RNA) where: Base-Base interactions energy: -231.546 where: short stacking energy: -91.300 Base-Backbone interact. energy: -0.017 local terms energy: -105.453555 where: bonds (distance) C4'-P energy: -17.637 bonds (distance) P-C4' energy: -25.002 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -301.313088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.313088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.313088 (E_RNA) where: Base-Base interactions energy: -197.582 where: short stacking energy: -85.752 Base-Backbone interact. energy: -0.780 local terms energy: -102.951264 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -7.175 tors. eta vs tors. theta energy: -24.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -300.024622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.024622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.024622 (E_RNA) where: Base-Base interactions energy: -197.562 where: short stacking energy: -81.631 Base-Backbone interact. energy: -0.986 local terms energy: -101.476559 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -235.829379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.829379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.829379 (E_RNA) where: Base-Base interactions energy: -146.556 where: short stacking energy: -70.996 Base-Backbone interact. energy: -1.371 local terms energy: -87.902939 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -9.710 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -19.311 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: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -178.023385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.023385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.023385 (E_RNA) where: Base-Base interactions energy: -104.103 where: short stacking energy: -42.509 Base-Backbone interact. energy: -1.031 local terms energy: -72.889859 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -11.439 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: 8, replica: 4 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -121.681436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.681436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.681436 (E_RNA) where: Base-Base interactions energy: -56.224 where: short stacking energy: -47.756 Base-Backbone interact. energy: 0.089 local terms energy: -65.546619 where: bonds (distance) C4'-P energy: -13.916 bonds (distance) P-C4' energy: -12.886 flat angles C4'-P-C4' energy: -18.254 flat angles P-C4'-P energy: -11.495 tors. eta vs tors. theta energy: -8.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -111.912621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.912621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.912621 (E_RNA) where: Base-Base interactions energy: -55.370 where: short stacking energy: -36.728 Base-Backbone interact. energy: -0.533 local terms energy: -56.009485 where: bonds (distance) C4'-P energy: -8.784 bonds (distance) P-C4' energy: -15.828 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -5.988 tors. eta vs tors. theta energy: -2.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -126.570673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.570673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.570673 (E_RNA) where: Base-Base interactions energy: -76.401 where: short stacking energy: -35.357 Base-Backbone interact. energy: 0.049 local terms energy: -50.218677 where: bonds (distance) C4'-P energy: -12.741 bonds (distance) P-C4' energy: -12.662 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: -3.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -394.310631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.310631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.310631 (E_RNA) where: Base-Base interactions energy: -264.378 where: short stacking energy: -127.430 Base-Backbone interact. energy: -0.296 local terms energy: -129.637061 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -39.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -390.932723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.932723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.932723 (E_RNA) where: Base-Base interactions energy: -263.089 where: short stacking energy: -117.448 Base-Backbone interact. energy: -0.595 local terms energy: -127.248332 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -16.166 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: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -331.357874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.357874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.357874 (E_RNA) where: Base-Base interactions energy: -217.771 where: short stacking energy: -80.246 Base-Backbone interact. energy: -0.901 local terms energy: -112.685493 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -24.343 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -18.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -327.992964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.992964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.992964 (E_RNA) where: Base-Base interactions energy: -221.501 where: short stacking energy: -92.210 Base-Backbone interact. energy: -0.321 local terms energy: -106.170528 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -19.153 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -318.564334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.564334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.564334 (E_RNA) where: Base-Base interactions energy: -210.596 where: short stacking energy: -91.516 Base-Backbone interact. energy: -0.046 local terms energy: -107.923034 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -26.764 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: 6, replica: 1 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -255.305232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.305232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.305232 (E_RNA) where: Base-Base interactions energy: -159.732 where: short stacking energy: -70.480 Base-Backbone interact. energy: 1.798 local terms energy: -97.371708 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -20.404 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: -22.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -198.750057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.750057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.750057 (E_RNA) where: Base-Base interactions energy: -122.634 where: short stacking energy: -53.495 Base-Backbone interact. energy: -1.729 local terms energy: -74.386337 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -6.356 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: 44 Temperature: 1.250000 Total energy: -130.999121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.999121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.999121 (E_RNA) where: Base-Base interactions energy: -49.489 where: short stacking energy: -43.511 Base-Backbone interact. energy: -0.189 local terms energy: -81.320662 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -8.691 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -108.420176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.420176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.420176 (E_RNA) where: Base-Base interactions energy: -34.816 where: short stacking energy: -29.366 Base-Backbone interact. energy: -0.299 local terms energy: -73.305532 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -10.708 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: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -108.875336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.875336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.875336 (E_RNA) where: Base-Base interactions energy: -42.445 where: short stacking energy: -33.782 Base-Backbone interact. energy: -0.264 local terms energy: -66.165922 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -8.916 tors. eta vs tors. theta energy: -1.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -378.261803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.261803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.261803 (E_RNA) where: Base-Base interactions energy: -258.177 where: short stacking energy: -115.456 Base-Backbone interact. energy: -0.997 local terms energy: -119.087728 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -386.111179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.111179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.111179 (E_RNA) where: Base-Base interactions energy: -264.024 where: short stacking energy: -121.552 Base-Backbone interact. energy: 1.679 local terms energy: -123.766218 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -27.505 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -33.669 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: 5 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -331.706972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.706972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.706972 (E_RNA) where: Base-Base interactions energy: -224.116 where: short stacking energy: -103.499 Base-Backbone interact. energy: -0.202 local terms energy: -107.389566 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -25.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -331.541746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.541746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.541746 (E_RNA) where: Base-Base interactions energy: -226.419 where: short stacking energy: -87.956 Base-Backbone interact. energy: -0.884 local terms energy: -104.238856 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -323.077003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.077003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.077003 (E_RNA) where: Base-Base interactions energy: -213.552 where: short stacking energy: -94.366 Base-Backbone interact. energy: -0.214 local terms energy: -109.311035 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -22.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -250.553816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.553816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.553816 (E_RNA) where: Base-Base interactions energy: -161.776 where: short stacking energy: -65.952 Base-Backbone interact. energy: -0.153 local terms energy: -88.624998 where: bonds (distance) C4'-P energy: -18.850 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -3.959 tors. eta vs tors. theta energy: -15.752 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: 6 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -221.359451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.359451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.359451 (E_RNA) where: Base-Base interactions energy: -137.559 where: short stacking energy: -67.433 Base-Backbone interact. energy: -0.856 local terms energy: -82.944400 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -9.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -123.981692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.981692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.981692 (E_RNA) where: Base-Base interactions energy: -45.819 where: short stacking energy: -44.289 Base-Backbone interact. energy: -0.281 local terms energy: -77.882031 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -11.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -107.808714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.808714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.808714 (E_RNA) where: Base-Base interactions energy: -39.859 where: short stacking energy: -37.632 Base-Backbone interact. energy: -0.088 local terms energy: -67.861740 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -16.239 flat angles P-C4'-P energy: -13.400 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: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -108.744535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.744535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.744535 (E_RNA) where: Base-Base interactions energy: -31.065 where: short stacking energy: -31.065 Base-Backbone interact. energy: 0.195 local terms energy: -77.873796 where: bonds (distance) C4'-P energy: -14.038 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -392.221462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.221462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.221462 (E_RNA) where: Base-Base interactions energy: -272.415 where: short stacking energy: -120.212 Base-Backbone interact. energy: -0.389 local terms energy: -119.417200 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -34.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -391.220272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.220272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.220272 (E_RNA) where: Base-Base interactions energy: -263.313 where: short stacking energy: -116.510 Base-Backbone interact. energy: -0.792 local terms energy: -127.116031 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -343.098313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.098313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.098313 (E_RNA) where: Base-Base interactions energy: -230.157 where: short stacking energy: -95.532 Base-Backbone interact. energy: -0.191 local terms energy: -112.750598 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -320.095791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.095791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.095791 (E_RNA) where: Base-Base interactions energy: -217.708 where: short stacking energy: -83.857 Base-Backbone interact. energy: -0.200 local terms energy: -102.187536 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -20.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -316.317697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.317697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.317697 (E_RNA) where: Base-Base interactions energy: -203.101 where: short stacking energy: -97.290 Base-Backbone interact. energy: -0.194 local terms energy: -113.021880 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -26.881 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: 1 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -255.972849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.972849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.972849 (E_RNA) where: Base-Base interactions energy: -153.726 where: short stacking energy: -67.140 Base-Backbone interact. energy: -0.574 local terms energy: -101.672732 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -18.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -239.141811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.141811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.141811 (E_RNA) where: Base-Base interactions energy: -148.342 where: short stacking energy: -58.003 Base-Backbone interact. energy: -0.694 local terms energy: -90.105769 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -10.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -124.224788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.224788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.224788 (E_RNA) where: Base-Base interactions energy: -46.715 where: short stacking energy: -35.929 Base-Backbone interact. energy: -0.361 local terms energy: -77.148467 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -19.563 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -3.980 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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -108.087367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.087367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.087367 (E_RNA) where: Base-Base interactions energy: -30.016 where: short stacking energy: -26.147 Base-Backbone interact. energy: -0.239 local terms energy: -77.832023 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -12.327 tors. eta vs tors. theta energy: 4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -110.009645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.009645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.009645 (E_RNA) where: Base-Base interactions energy: -35.997 where: short stacking energy: -29.867 Base-Backbone interact. energy: -0.311 local terms energy: -73.701113 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -403.294243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.294243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.294243 (E_RNA) where: Base-Base interactions energy: -274.106 where: short stacking energy: -128.713 Base-Backbone interact. energy: -1.339 local terms energy: -127.848766 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -27.796 flat angles P-C4'-P energy: -20.024 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: 2, replica: 7 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -394.333740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.333740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.333740 (E_RNA) where: Base-Base interactions energy: -274.763 where: short stacking energy: -121.283 Base-Backbone interact. energy: -0.295 local terms energy: -119.275312 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -14.473 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -346.081361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.081361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.081361 (E_RNA) where: Base-Base interactions energy: -228.670 where: short stacking energy: -96.709 Base-Backbone interact. energy: -0.016 local terms energy: -117.396262 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -28.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -353.359700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.359700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.359700 (E_RNA) where: Base-Base interactions energy: -241.220 where: short stacking energy: -102.124 Base-Backbone interact. energy: -0.014 local terms energy: -112.126171 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -21.003 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -31.254 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: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -313.017770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.017770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.017770 (E_RNA) where: Base-Base interactions energy: -206.530 where: short stacking energy: -87.103 Base-Backbone interact. energy: -0.088 local terms energy: -106.399394 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -24.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -240.318881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.318881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.318881 (E_RNA) where: Base-Base interactions energy: -149.199 where: short stacking energy: -74.859 Base-Backbone interact. energy: 0.246 local terms energy: -91.366035 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -19.045 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -19.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -237.292654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.292654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.292654 (E_RNA) where: Base-Base interactions energy: -142.847 where: short stacking energy: -76.537 Base-Backbone interact. energy: -1.430 local terms energy: -93.015972 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -20.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -121.438065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.438065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.438065 (E_RNA) where: Base-Base interactions energy: -59.153 where: short stacking energy: -46.442 Base-Backbone interact. energy: -0.077 local terms energy: -62.207916 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -12.774 flat angles P-C4'-P energy: -7.802 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -106.570487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.570487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.570487 (E_RNA) where: Base-Base interactions energy: -48.365 where: short stacking energy: -46.530 Base-Backbone interact. energy: -0.187 local terms energy: -58.019155 where: bonds (distance) C4'-P energy: -17.868 bonds (distance) P-C4' energy: -14.706 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -4.372 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -106.924076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.924076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.924076 (E_RNA) where: Base-Base interactions energy: -34.337 where: short stacking energy: -27.632 Base-Backbone interact. energy: -1.096 local terms energy: -71.491449 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -8.956 tors. eta vs tors. theta energy: 2.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -390.943304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.943304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.943304 (E_RNA) where: Base-Base interactions energy: -268.118 where: short stacking energy: -120.772 Base-Backbone interact. energy: -0.243 local terms energy: -122.581734 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -382.858551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.858551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.858551 (E_RNA) where: Base-Base interactions energy: -256.661 where: short stacking energy: -113.693 Base-Backbone interact. energy: -0.673 local terms energy: -125.525140 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -28.670 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -32.394 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: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -353.439504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.439504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.439504 (E_RNA) where: Base-Base interactions energy: -240.637 where: short stacking energy: -108.463 Base-Backbone interact. energy: -0.184 local terms energy: -112.618324 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -30.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -361.695386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.695386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.695386 (E_RNA) where: Base-Base interactions energy: -249.179 where: short stacking energy: -99.984 Base-Backbone interact. energy: -0.621 local terms energy: -111.894906 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -29.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -314.677422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.677422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.677422 (E_RNA) where: Base-Base interactions energy: -206.027 where: short stacking energy: -84.689 Base-Backbone interact. energy: -0.020 local terms energy: -108.630593 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -229.013518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.013518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.013518 (E_RNA) where: Base-Base interactions energy: -134.944 where: short stacking energy: -69.719 Base-Backbone interact. energy: -0.218 local terms energy: -93.851790 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -20.948 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -229.785666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.785666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.785666 (E_RNA) where: Base-Base interactions energy: -136.491 where: short stacking energy: -62.230 Base-Backbone interact. energy: -0.636 local terms energy: -92.658151 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -10.891 tors. eta vs tors. theta energy: -17.925 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: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -129.887905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.887905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.887905 (E_RNA) where: Base-Base interactions energy: -68.501 where: short stacking energy: -36.288 Base-Backbone interact. energy: 0.221 local terms energy: -61.607791 where: bonds (distance) C4'-P energy: -11.330 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -14.962 flat angles P-C4'-P energy: -12.666 tors. eta vs tors. theta energy: -1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -127.149301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.149301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.149301 (E_RNA) where: Base-Base interactions energy: -50.493 where: short stacking energy: -29.741 Base-Backbone interact. energy: -0.481 local terms energy: -76.175843 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -3.968 tors. eta vs tors. theta energy: -7.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -107.002824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.002824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.002824 (E_RNA) where: Base-Base interactions energy: -31.584 where: short stacking energy: -28.221 Base-Backbone interact. energy: -0.273 local terms energy: -75.145582 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -12.864 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: 2 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -387.615048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.615048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.615048 (E_RNA) where: Base-Base interactions energy: -262.621 where: short stacking energy: -119.162 Base-Backbone interact. energy: -0.004 local terms energy: -124.989910 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -14.795 tors. eta vs tors. theta energy: -37.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -386.388330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.388330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.388330 (E_RNA) where: Base-Base interactions energy: -262.956 where: short stacking energy: -116.881 Base-Backbone interact. energy: -0.431 local terms energy: -123.001855 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -355.897729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.897729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.897729 (E_RNA) where: Base-Base interactions energy: -240.072 where: short stacking energy: -111.746 Base-Backbone interact. energy: -1.445 local terms energy: -114.381278 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -34.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -370.736646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.736646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.736646 (E_RNA) where: Base-Base interactions energy: -253.258 where: short stacking energy: -111.379 Base-Backbone interact. energy: -0.072 local terms energy: -117.406005 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -32.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -320.844955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.844955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.844955 (E_RNA) where: Base-Base interactions energy: -207.824 where: short stacking energy: -90.688 Base-Backbone interact. energy: -0.108 local terms energy: -112.913018 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -26.758 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: 6, replica: 6 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -255.888913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.888913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.888913 (E_RNA) where: Base-Base interactions energy: -170.155 where: short stacking energy: -87.807 Base-Backbone interact. energy: -0.102 local terms energy: -85.632371 where: bonds (distance) C4'-P energy: -13.766 bonds (distance) P-C4' energy: -14.377 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -197.438014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.438014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.438014 (E_RNA) where: Base-Base interactions energy: -118.366 where: short stacking energy: -52.375 Base-Backbone interact. energy: -0.368 local terms energy: -78.703630 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -8.815 tors. eta vs tors. theta energy: -8.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -120.396606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.396606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.396606 (E_RNA) where: Base-Base interactions energy: -55.294 where: short stacking energy: -53.943 Base-Backbone interact. energy: -0.226 local terms energy: -64.876199 where: bonds (distance) C4'-P energy: -22.216 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -15.319 flat angles P-C4'-P energy: -4.351 tors. eta vs tors. theta energy: -1.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -128.876399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.876399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.876399 (E_RNA) where: Base-Base interactions energy: -58.894 where: short stacking energy: -37.320 Base-Backbone interact. energy: -0.725 local terms energy: -69.256708 where: bonds (distance) C4'-P energy: -14.809 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -101.956098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.956098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.956098 (E_RNA) where: Base-Base interactions energy: -27.236 where: short stacking energy: -24.120 Base-Backbone interact. energy: -0.313 local terms energy: -74.406847 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -11.738 tors. eta vs tors. theta energy: 3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -398.888390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.888390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.888390 (E_RNA) where: Base-Base interactions energy: -272.374 where: short stacking energy: -121.479 Base-Backbone interact. energy: -1.400 local terms energy: -125.114762 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -393.860903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.860903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.860903 (E_RNA) where: Base-Base interactions energy: -264.752 where: short stacking energy: -122.022 Base-Backbone interact. energy: -0.628 local terms energy: -128.480484 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -20.268 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: 50 Temperature: 1.000000 Total energy: -376.758999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.758999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.758999 (E_RNA) where: Base-Base interactions energy: -256.350 where: short stacking energy: -112.035 Base-Backbone interact. energy: -1.031 local terms energy: -119.378405 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -350.381046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.381046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.381046 (E_RNA) where: Base-Base interactions energy: -232.985 where: short stacking energy: -104.184 Base-Backbone interact. energy: -0.014 local terms energy: -117.381610 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -32.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -314.509999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.509999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.509999 (E_RNA) where: Base-Base interactions energy: -213.636 where: short stacking energy: -88.068 Base-Backbone interact. energy: -0.201 local terms energy: -100.673060 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -250.185801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.185801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.185801 (E_RNA) where: Base-Base interactions energy: -165.147 where: short stacking energy: -78.172 Base-Backbone interact. energy: -0.319 local terms energy: -84.720167 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -9.374 tors. eta vs tors. theta energy: -18.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -201.651855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.651855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.651855 (E_RNA) where: Base-Base interactions energy: -115.810 where: short stacking energy: -62.732 Base-Backbone interact. energy: 0.331 local terms energy: -86.172389 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -124.271836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.271836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.271836 (E_RNA) where: Base-Base interactions energy: -54.286 where: short stacking energy: -34.763 Base-Backbone interact. energy: -0.656 local terms energy: -69.329710 where: bonds (distance) C4'-P energy: -15.227 bonds (distance) P-C4' energy: -21.895 flat angles C4'-P-C4' energy: -16.744 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: 2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -112.633925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.633925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.633925 (E_RNA) where: Base-Base interactions energy: -38.934 where: short stacking energy: -21.311 Base-Backbone interact. energy: 1.486 local terms energy: -75.186552 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: 2.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -110.721210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.721210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.721210 (E_RNA) where: Base-Base interactions energy: -36.214 where: short stacking energy: -30.739 Base-Backbone interact. energy: -0.151 local terms energy: -74.356550 where: bonds (distance) C4'-P energy: -20.218 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -17.991 flat angles P-C4'-P energy: -16.031 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: 1, replica: 2 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -398.615728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.615728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.615728 (E_RNA) where: Base-Base interactions energy: -269.279 where: short stacking energy: -121.204 Base-Backbone interact. energy: -0.447 local terms energy: -128.889954 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -388.070342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.070342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.070342 (E_RNA) where: Base-Base interactions energy: -260.187 where: short stacking energy: -119.530 Base-Backbone interact. energy: -1.040 local terms energy: -126.843087 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -38.771 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: 7 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -372.871489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.871489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.871489 (E_RNA) where: Base-Base interactions energy: -255.411 where: short stacking energy: -112.127 Base-Backbone interact. energy: -0.035 local terms energy: -117.425055 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -15.995 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: 8 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -348.133298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.133298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.133298 (E_RNA) where: Base-Base interactions energy: -236.080 where: short stacking energy: -108.931 Base-Backbone interact. energy: -0.597 local terms energy: -111.456315 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -32.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -306.275808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.275808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.275808 (E_RNA) where: Base-Base interactions energy: -210.231 where: short stacking energy: -82.773 Base-Backbone interact. energy: 0.057 local terms energy: -96.102111 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -21.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -236.531316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.531316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.531316 (E_RNA) where: Base-Base interactions energy: -146.385 where: short stacking energy: -72.527 Base-Backbone interact. energy: 1.535 local terms energy: -91.681963 where: bonds (distance) C4'-P energy: -15.639 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -11.726 tors. eta vs tors. theta energy: -16.711 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: 1 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -230.755486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.755486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.755486 (E_RNA) where: Base-Base interactions energy: -144.980 where: short stacking energy: -66.487 Base-Backbone interact. energy: -0.169 local terms energy: -85.606491 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -11.583 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -119.802846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.802846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.802846 (E_RNA) where: Base-Base interactions energy: -41.448 where: short stacking energy: -36.707 Base-Backbone interact. energy: 0.075 local terms energy: -78.430204 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -18.834 flat angles P-C4'-P energy: -15.733 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: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -135.545197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.545197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.545197 (E_RNA) where: Base-Base interactions energy: -63.978 where: short stacking energy: -30.999 Base-Backbone interact. energy: -0.064 local terms energy: -71.502917 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -13.864 tors. eta vs tors. theta energy: -1.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -113.281091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.281091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.281091 (E_RNA) where: Base-Base interactions energy: -39.896 where: short stacking energy: -38.364 Base-Backbone interact. energy: 0.932 local terms energy: -74.317403 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -15.109 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -10.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -381.780041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.780041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.780041 (E_RNA) where: Base-Base interactions energy: -259.813 where: short stacking energy: -120.223 Base-Backbone interact. energy: -0.004 local terms energy: -121.962322 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -15.467 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: 2, replica: 2 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -383.553204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.553204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.553204 (E_RNA) where: Base-Base interactions energy: -255.955 where: short stacking energy: -117.688 Base-Backbone interact. energy: -0.043 local terms energy: -127.555887 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -27.084 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -367.967821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.967821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.967821 (E_RNA) where: Base-Base interactions energy: -263.440 where: short stacking energy: -113.851 Base-Backbone interact. energy: -0.013 local terms energy: -104.515195 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -13.398 flat angles C4'-P-C4' energy: -19.508 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -333.086753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.086753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.086753 (E_RNA) where: Base-Base interactions energy: -224.324 where: short stacking energy: -88.234 Base-Backbone interact. energy: -1.358 local terms energy: -107.404808 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -302.525408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.525408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.525408 (E_RNA) where: Base-Base interactions energy: -203.317 where: short stacking energy: -79.102 Base-Backbone interact. energy: 0.376 local terms energy: -99.584452 where: bonds (distance) C4'-P energy: -17.471 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -21.181 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: 6 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -253.596447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.596447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.596447 (E_RNA) where: Base-Base interactions energy: -159.537 where: short stacking energy: -83.439 Base-Backbone interact. energy: -0.212 local terms energy: -93.847896 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -18.136 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -15.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -268.502505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.502505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.502505 (E_RNA) where: Base-Base interactions energy: -183.365 where: short stacking energy: -76.419 Base-Backbone interact. energy: -0.442 local terms energy: -84.696168 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -16.865 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -11.795 tors. eta vs tors. theta energy: -19.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -136.260702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.260702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.260702 (E_RNA) where: Base-Base interactions energy: -50.144 where: short stacking energy: -39.546 Base-Backbone interact. energy: -0.301 local terms energy: -85.815276 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -11.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -121.482447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.482447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.482447 (E_RNA) where: Base-Base interactions energy: -51.242 where: short stacking energy: -48.866 Base-Backbone interact. energy: 0.390 local terms energy: -70.630890 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -16.336 flat angles C4'-P-C4' energy: -15.229 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -6.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -95.651609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.651609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.651609 (E_RNA) where: Base-Base interactions energy: -32.957 where: short stacking energy: -32.957 Base-Backbone interact. energy: 0.471 local terms energy: -63.165287 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -16.455 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -0.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -385.428095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.428095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.428095 (E_RNA) where: Base-Base interactions energy: -267.866 where: short stacking energy: -114.551 Base-Backbone interact. energy: -0.508 local terms energy: -117.054919 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -36.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -379.392157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.392157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.392157 (E_RNA) where: Base-Base interactions energy: -255.459 where: short stacking energy: -112.398 Base-Backbone interact. energy: -0.262 local terms energy: -123.671278 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -11.860 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -386.477954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.477954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.477954 (E_RNA) where: Base-Base interactions energy: -261.164 where: short stacking energy: -120.725 Base-Backbone interact. energy: -0.583 local terms energy: -124.731039 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -18.717 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: 4, replica: 8 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -347.781680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.781680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.781680 (E_RNA) where: Base-Base interactions energy: -242.495 where: short stacking energy: -103.695 Base-Backbone interact. energy: -0.338 local terms energy: -104.949317 where: bonds (distance) C4'-P energy: -15.495 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -301.955811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.955811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.955811 (E_RNA) where: Base-Base interactions energy: -197.604 where: short stacking energy: -88.133 Base-Backbone interact. energy: -0.174 local terms energy: -104.178247 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -22.382 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -294.397988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.397988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.397988 (E_RNA) where: Base-Base interactions energy: -192.527 where: short stacking energy: -81.858 Base-Backbone interact. energy: -0.970 local terms energy: -100.900744 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -237.344507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.344507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.344507 (E_RNA) where: Base-Base interactions energy: -148.844 where: short stacking energy: -70.664 Base-Backbone interact. energy: -0.342 local terms energy: -88.158673 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -15.542 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: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -116.094744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.094744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.094744 (E_RNA) where: Base-Base interactions energy: -32.688 where: short stacking energy: -32.077 Base-Backbone interact. energy: -0.266 local terms energy: -83.140214 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -3.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -149.349320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.349320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.349320 (E_RNA) where: Base-Base interactions energy: -60.118 where: short stacking energy: -41.499 Base-Backbone interact. energy: -0.374 local terms energy: -88.856614 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -7.378 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: 10 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -117.323495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.323495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.323495 (E_RNA) where: Base-Base interactions energy: -30.315 where: short stacking energy: -30.315 Base-Backbone interact. energy: -0.302 local terms energy: -86.706537 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -3.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -398.477027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.477027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.477027 (E_RNA) where: Base-Base interactions energy: -266.053 where: short stacking energy: -124.136 Base-Backbone interact. energy: -0.279 local terms energy: -132.144809 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -38.786 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: 2, replica: 3 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -382.903980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.903980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.903980 (E_RNA) where: Base-Base interactions energy: -254.437 where: short stacking energy: -117.284 Base-Backbone interact. energy: -0.619 local terms energy: -127.848364 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -36.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -378.495606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.495606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.495606 (E_RNA) where: Base-Base interactions energy: -259.258 where: short stacking energy: -113.228 Base-Backbone interact. energy: -0.001 local terms energy: -119.236215 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -342.287133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.287133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.287133 (E_RNA) where: Base-Base interactions energy: -237.015 where: short stacking energy: -97.032 Base-Backbone interact. energy: -0.230 local terms energy: -105.042283 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -24.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -287.736193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.736193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.736193 (E_RNA) where: Base-Base interactions energy: -191.754 where: short stacking energy: -88.057 Base-Backbone interact. energy: -0.640 local terms energy: -95.341619 where: bonds (distance) C4'-P energy: -24.300 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -11.239 tors. eta vs tors. theta energy: -20.841 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: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -298.511998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.511998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.511998 (E_RNA) where: Base-Base interactions energy: -194.163 where: short stacking energy: -78.984 Base-Backbone interact. energy: -0.100 local terms energy: -104.249057 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -247.117748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.117748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.117748 (E_RNA) where: Base-Base interactions energy: -148.456 where: short stacking energy: -80.842 Base-Backbone interact. energy: -0.064 local terms energy: -98.597531 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -21.773 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -126.353291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.353291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.353291 (E_RNA) where: Base-Base interactions energy: -66.470 where: short stacking energy: -40.326 Base-Backbone interact. energy: -0.160 local terms energy: -59.723709 where: bonds (distance) C4'-P energy: -19.769 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -10.636 flat angles P-C4'-P energy: -3.452 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -112.828137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.828137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.828137 (E_RNA) where: Base-Base interactions energy: -48.147 where: short stacking energy: -36.399 Base-Backbone interact. energy: -0.749 local terms energy: -63.931482 where: bonds (distance) C4'-P energy: -11.197 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -18.843 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -1.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -116.672265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.672265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.672265 (E_RNA) where: Base-Base interactions energy: -59.936 where: short stacking energy: -34.812 Base-Backbone interact. energy: -0.642 local terms energy: -56.094163 where: bonds (distance) C4'-P energy: -12.613 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -10.653 tors. eta vs tors. theta energy: 5.221 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: 2 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -395.604410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.604410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.604410 (E_RNA) where: Base-Base interactions energy: -270.301 where: short stacking energy: -119.927 Base-Backbone interact. energy: -0.394 local terms energy: -124.908921 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -383.108207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.108207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.108207 (E_RNA) where: Base-Base interactions energy: -257.258 where: short stacking energy: -114.535 Base-Backbone interact. energy: -0.211 local terms energy: -125.639325 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -33.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -371.171914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.171914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.171914 (E_RNA) where: Base-Base interactions energy: -256.445 where: short stacking energy: -110.158 Base-Backbone interact. energy: -0.035 local terms energy: -114.691697 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -15.497 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -338.910419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.910419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.910419 (E_RNA) where: Base-Base interactions energy: -236.540 where: short stacking energy: -104.109 Base-Backbone interact. energy: -0.150 local terms energy: -102.220325 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -26.397 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: 1 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -276.234020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.234020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.234020 (E_RNA) where: Base-Base interactions energy: -183.809 where: short stacking energy: -72.204 Base-Backbone interact. energy: -0.436 local terms energy: -91.989281 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -13.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -311.002843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.002843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.002843 (E_RNA) where: Base-Base interactions energy: -197.324 where: short stacking energy: -92.430 Base-Backbone interact. energy: -0.198 local terms energy: -113.480580 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -30.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -254.157128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.157128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.157128 (E_RNA) where: Base-Base interactions energy: -158.071 where: short stacking energy: -68.312 Base-Backbone interact. energy: -0.377 local terms energy: -95.708391 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -13.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -131.004293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.004293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.004293 (E_RNA) where: Base-Base interactions energy: -56.099 where: short stacking energy: -38.877 Base-Backbone interact. energy: 1.233 local terms energy: -76.138705 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -16.178 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -120.007944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.007944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.007944 (E_RNA) where: Base-Base interactions energy: -41.376 where: short stacking energy: -37.853 Base-Backbone interact. energy: 1.325 local terms energy: -79.957346 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -7.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -129.372747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.372747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.372747 (E_RNA) where: Base-Base interactions energy: -61.859 where: short stacking energy: -33.378 Base-Backbone interact. energy: -0.872 local terms energy: -66.642009 where: bonds (distance) C4'-P energy: -12.823 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -2.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -392.191265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.191265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.191265 (E_RNA) where: Base-Base interactions energy: -271.108 where: short stacking energy: -122.065 Base-Backbone interact. energy: -0.001 local terms energy: -121.082573 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -15.849 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: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -382.796220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.796220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.796220 (E_RNA) where: Base-Base interactions energy: -270.661 where: short stacking energy: -116.766 Base-Backbone interact. energy: -0.280 local terms energy: -111.855066 where: bonds (distance) C4'-P energy: -16.417 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -380.209243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.209243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.209243 (E_RNA) where: Base-Base interactions energy: -257.638 where: short stacking energy: -113.091 Base-Backbone interact. energy: -0.352 local terms energy: -122.219388 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -15.399 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: 4, replica: 8 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -347.554721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.554721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.554721 (E_RNA) where: Base-Base interactions energy: -233.180 where: short stacking energy: -96.285 Base-Backbone interact. energy: -0.493 local terms energy: -113.881566 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -25.590 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: 5 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -320.520967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.520967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.520967 (E_RNA) where: Base-Base interactions energy: -216.012 where: short stacking energy: -91.376 Base-Backbone interact. energy: -0.145 local terms energy: -104.363587 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -14.687 flat angles C4'-P-C4' energy: -22.094 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -28.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -285.183697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.183697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.183697 (E_RNA) where: Base-Base interactions energy: -184.082 where: short stacking energy: -74.800 Base-Backbone interact. energy: -1.135 local terms energy: -99.966597 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -18.112 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: 6 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -272.247342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.247342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.247342 (E_RNA) where: Base-Base interactions energy: -177.848 where: short stacking energy: -79.605 Base-Backbone interact. energy: -0.512 local terms energy: -93.886698 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -24.824 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: 4 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -115.931669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.931669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.931669 (E_RNA) where: Base-Base interactions energy: -39.317 where: short stacking energy: -38.280 Base-Backbone interact. energy: 0.744 local terms energy: -77.358793 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -9.729 tors. eta vs tors. theta energy: -7.491 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: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -161.554859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.554859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.554859 (E_RNA) where: Base-Base interactions energy: -90.266 where: short stacking energy: -45.165 Base-Backbone interact. energy: -0.309 local terms energy: -70.980426 where: bonds (distance) C4'-P energy: -16.822 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -107.091960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.091960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.091960 (E_RNA) where: Base-Base interactions energy: -34.486 where: short stacking energy: -33.831 Base-Backbone interact. energy: -0.453 local terms energy: -72.152757 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -16.503 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: 0.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -389.563488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.563488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.563488 (E_RNA) where: Base-Base interactions energy: -269.184 where: short stacking energy: -116.865 Base-Backbone interact. energy: -0.324 local terms energy: -120.055650 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.496 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -386.465513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.465513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.465513 (E_RNA) where: Base-Base interactions energy: -256.390 where: short stacking energy: -115.423 Base-Backbone interact. energy: -0.000 local terms energy: -130.075066 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -379.116124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.116124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.116124 (E_RNA) where: Base-Base interactions energy: -257.125 where: short stacking energy: -116.266 Base-Backbone interact. energy: -0.046 local terms energy: -121.945114 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -21.355 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -336.343708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.343708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.343708 (E_RNA) where: Base-Base interactions energy: -228.646 where: short stacking energy: -104.181 Base-Backbone interact. energy: -0.178 local terms energy: -107.519469 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -15.501 tors. eta vs tors. theta energy: -25.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -324.985543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.985543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.985543 (E_RNA) where: Base-Base interactions energy: -219.974 where: short stacking energy: -103.214 Base-Backbone interact. energy: -0.245 local terms energy: -104.767405 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -20.809 flat angles P-C4'-P energy: -16.446 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: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -275.169269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.169269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.169269 (E_RNA) where: Base-Base interactions energy: -189.827 where: short stacking energy: -91.643 Base-Backbone interact. energy: -0.164 local terms energy: -85.178211 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -9.922 tors. eta vs tors. theta energy: -21.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -286.633458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.633458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.633458 (E_RNA) where: Base-Base interactions energy: -179.912 where: short stacking energy: -75.681 Base-Backbone interact. energy: -0.876 local terms energy: -105.845549 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -14.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -121.675757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.675757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.675757 (E_RNA) where: Base-Base interactions energy: -61.487 where: short stacking energy: -40.084 Base-Backbone interact. energy: 3.624 local terms energy: -63.813219 where: bonds (distance) C4'-P energy: -15.811 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: 2.243 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: 9 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -107.556366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.556366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.556366 (E_RNA) where: Base-Base interactions energy: -42.563 where: short stacking energy: -23.490 Base-Backbone interact. energy: -0.204 local terms energy: -64.789396 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -19.578 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: 4.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -108.999905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.999905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.999905 (E_RNA) where: Base-Base interactions energy: -23.625 where: short stacking energy: -16.363 Base-Backbone interact. energy: -0.028 local terms energy: -85.346244 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -4.064 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: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -398.069943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.069943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.069943 (E_RNA) where: Base-Base interactions energy: -261.223 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.541 local terms energy: -136.305817 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -38.979 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: 58 Temperature: 0.950000 Total energy: -380.978599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.978599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.978599 (E_RNA) where: Base-Base interactions energy: -267.329 where: short stacking energy: -118.169 Base-Backbone interact. energy: -0.003 local terms energy: -113.646436 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -5.530 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: 3, replica: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -382.837640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.837640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.837640 (E_RNA) where: Base-Base interactions energy: -261.604 where: short stacking energy: -116.615 Base-Backbone interact. energy: -0.635 local terms energy: -120.599026 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -34.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -338.010379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.010379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.010379 (E_RNA) where: Base-Base interactions energy: -225.963 where: short stacking energy: -97.716 Base-Backbone interact. energy: -0.390 local terms energy: -111.656870 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -26.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -313.038542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.038542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.038542 (E_RNA) where: Base-Base interactions energy: -209.773 where: short stacking energy: -90.561 Base-Backbone interact. energy: -0.477 local terms energy: -102.788520 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -21.377 flat angles P-C4'-P energy: -9.507 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: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -286.293413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.293413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.293413 (E_RNA) where: Base-Base interactions energy: -186.232 where: short stacking energy: -74.648 Base-Backbone interact. energy: 0.481 local terms energy: -100.541962 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -22.545 flat angles P-C4'-P energy: -13.358 tors. eta vs tors. theta energy: -20.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -266.164137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.164137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.164137 (E_RNA) where: Base-Base interactions energy: -175.555 where: short stacking energy: -82.716 Base-Backbone interact. energy: -0.480 local terms energy: -90.129185 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -19.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -128.680628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.680628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.680628 (E_RNA) where: Base-Base interactions energy: -52.442 where: short stacking energy: -50.713 Base-Backbone interact. energy: 0.413 local terms energy: -76.651390 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -16.941 flat angles P-C4'-P energy: -8.387 tors. eta vs tors. theta energy: -13.228 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: 10 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -121.257817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.257817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.257817 (E_RNA) where: Base-Base interactions energy: -54.662 where: short stacking energy: -44.396 Base-Backbone interact. energy: -0.798 local terms energy: -65.797865 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -14.680 flat angles P-C4'-P energy: -10.309 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -108.204874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.204874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.204874 (E_RNA) where: Base-Base interactions energy: -37.019 where: short stacking energy: -27.950 Base-Backbone interact. energy: 0.782 local terms energy: -71.967944 where: bonds (distance) C4'-P energy: -19.572 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: 4.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -398.521180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.521180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.521180 (E_RNA) where: Base-Base interactions energy: -269.481 where: short stacking energy: -127.417 Base-Backbone interact. energy: -0.054 local terms energy: -128.985938 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -378.995877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.995877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.995877 (E_RNA) where: Base-Base interactions energy: -258.396 where: short stacking energy: -111.961 Base-Backbone interact. energy: -0.002 local terms energy: -120.597396 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -14.352 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: 3, replica: 2 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -375.149285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.149285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.149285 (E_RNA) where: Base-Base interactions energy: -259.093 where: short stacking energy: -108.079 Base-Backbone interact. energy: -0.015 local terms energy: -116.041301 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -21.071 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -33.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -326.298359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.298359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.298359 (E_RNA) where: Base-Base interactions energy: -223.197 where: short stacking energy: -97.562 Base-Backbone interact. energy: -1.181 local terms energy: -101.920095 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -329.279423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.279423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.279423 (E_RNA) where: Base-Base interactions energy: -223.647 where: short stacking energy: -86.756 Base-Backbone interact. energy: -0.017 local terms energy: -105.614831 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -28.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -305.286356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.286356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.286356 (E_RNA) where: Base-Base interactions energy: -204.416 where: short stacking energy: -92.807 Base-Backbone interact. energy: -0.059 local terms energy: -100.811010 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -30.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -276.464247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.464247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.464247 (E_RNA) where: Base-Base interactions energy: -185.218 where: short stacking energy: -68.004 Base-Backbone interact. energy: -0.439 local terms energy: -90.807486 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -16.215 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: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -130.861152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.861152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.861152 (E_RNA) where: Base-Base interactions energy: -50.425 where: short stacking energy: -46.980 Base-Backbone interact. energy: -0.237 local terms energy: -80.199165 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -7.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -130.814436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.814436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.814436 (E_RNA) where: Base-Base interactions energy: -58.428 where: short stacking energy: -43.880 Base-Backbone interact. energy: -0.208 local terms energy: -72.178507 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -17.749 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -6.638 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: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -98.934443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.934443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.934443 (E_RNA) where: Base-Base interactions energy: -30.099 where: short stacking energy: -22.081 Base-Backbone interact. energy: -0.266 local terms energy: -68.569014 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -15.833 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: 1, replica: 7 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -385.332134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.332134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.332134 (E_RNA) where: Base-Base interactions energy: -265.394 where: short stacking energy: -117.936 Base-Backbone interact. energy: -0.138 local terms energy: -119.800044 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -37.840 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: 2, replica: 3 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -370.785726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.785726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.785726 (E_RNA) where: Base-Base interactions energy: -246.329 where: short stacking energy: -108.187 Base-Backbone interact. energy: -0.095 local terms energy: -124.362203 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -21.910 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -31.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -378.681112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.681112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.681112 (E_RNA) where: Base-Base interactions energy: -260.298 where: short stacking energy: -114.859 Base-Backbone interact. energy: -0.339 local terms energy: -118.043979 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -17.126 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: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -328.385556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.385556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.385556 (E_RNA) where: Base-Base interactions energy: -222.762 where: short stacking energy: -96.081 Base-Backbone interact. energy: 1.804 local terms energy: -107.427920 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: -25.179 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: 60 Temperature: 1.100000 Total energy: -329.196616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.196616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.196616 (E_RNA) where: Base-Base interactions energy: -216.243 where: short stacking energy: -84.279 Base-Backbone interact. energy: -0.735 local terms energy: -112.218645 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -16.676 tors. eta vs tors. theta energy: -27.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -316.813648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.813648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.813648 (E_RNA) where: Base-Base interactions energy: -216.886 where: short stacking energy: -95.043 Base-Backbone interact. energy: -0.002 local terms energy: -99.925580 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -30.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -259.307200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.307200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.307200 (E_RNA) where: Base-Base interactions energy: -188.194 where: short stacking energy: -71.016 Base-Backbone interact. energy: 4.018 local terms energy: -75.131679 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -11.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -125.453679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.453679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.453679 (E_RNA) where: Base-Base interactions energy: -51.402 where: short stacking energy: -35.218 Base-Backbone interact. energy: -0.627 local terms energy: -73.424672 where: bonds (distance) C4'-P energy: -15.184 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -121.534923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.534923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.534923 (E_RNA) where: Base-Base interactions energy: -50.779 where: short stacking energy: -37.878 Base-Backbone interact. energy: -0.334 local terms energy: -70.422204 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -5.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -116.754551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.754551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.754551 (E_RNA) where: Base-Base interactions energy: -58.701 where: short stacking energy: -23.006 Base-Backbone interact. energy: -1.004 local terms energy: -57.049262 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -13.424 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: 1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -396.701588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.701588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.701588 (E_RNA) where: Base-Base interactions energy: -268.238 where: short stacking energy: -126.711 Base-Backbone interact. energy: -0.137 local terms energy: -128.327191 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -37.356 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: 61 Temperature: 0.950000 Total energy: -396.070582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.070582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.070582 (E_RNA) where: Base-Base interactions energy: -268.941 where: short stacking energy: -126.212 Base-Backbone interact. energy: -0.240 local terms energy: -126.889223 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -22.877 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: 3, replica: 3 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -375.378298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.378298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.378298 (E_RNA) where: Base-Base interactions energy: -254.728 where: short stacking energy: -117.081 Base-Backbone interact. energy: -0.853 local terms energy: -119.797313 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -341.814619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.814619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.814619 (E_RNA) where: Base-Base interactions energy: -230.755 where: short stacking energy: -99.484 Base-Backbone interact. energy: -0.202 local terms energy: -110.857906 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -28.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -294.189066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.189066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.189066 (E_RNA) where: Base-Base interactions energy: -192.183 where: short stacking energy: -89.527 Base-Backbone interact. energy: -0.034 local terms energy: -101.972407 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -19.461 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -26.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -306.978498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.978498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.978498 (E_RNA) where: Base-Base interactions energy: -202.357 where: short stacking energy: -89.883 Base-Backbone interact. energy: -1.685 local terms energy: -102.935901 where: bonds (distance) C4'-P energy: -14.858 bonds (distance) P-C4' energy: -13.966 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -28.968 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: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -283.988956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.988956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.988956 (E_RNA) where: Base-Base interactions energy: -188.068 where: short stacking energy: -66.919 Base-Backbone interact. energy: -0.330 local terms energy: -95.590793 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -15.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -127.247776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.247776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.247776 (E_RNA) where: Base-Base interactions energy: -50.091 where: short stacking energy: -38.809 Base-Backbone interact. energy: -1.056 local terms energy: -76.100759 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -9.057 tors. eta vs tors. theta energy: -3.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -136.189274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.189274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.189274 (E_RNA) where: Base-Base interactions energy: -67.238 where: short stacking energy: -37.952 Base-Backbone interact. energy: 0.313 local terms energy: -69.263960 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: 1.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -119.638213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.638213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.638213 (E_RNA) where: Base-Base interactions energy: -47.277 where: short stacking energy: -42.817 Base-Backbone interact. energy: -0.797 local terms energy: -71.564248 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -11.433 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -7.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -398.404364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.404364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.404364 (E_RNA) where: Base-Base interactions energy: -269.727 where: short stacking energy: -122.545 Base-Backbone interact. energy: -0.635 local terms energy: -128.042276 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -22.673 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -39.310 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: 62 Temperature: 0.950000 Total energy: -392.858558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.858558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.858558 (E_RNA) where: Base-Base interactions energy: -258.616 where: short stacking energy: -117.036 Base-Backbone interact. energy: -0.002 local terms energy: -134.241225 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -21.112 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: 3, replica: 3 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -375.881823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.881823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.881823 (E_RNA) where: Base-Base interactions energy: -253.981 where: short stacking energy: -110.949 Base-Backbone interact. energy: -0.043 local terms energy: -121.858291 where: bonds (distance) C4'-P energy: -22.171 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -33.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -343.006182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.006182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.006182 (E_RNA) where: Base-Base interactions energy: -229.004 where: short stacking energy: -101.427 Base-Backbone interact. energy: -0.756 local terms energy: -113.245689 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -20.308 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -26.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -302.232886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.232886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.232886 (E_RNA) where: Base-Base interactions energy: -207.258 where: short stacking energy: -79.324 Base-Backbone interact. energy: -0.112 local terms energy: -94.863200 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -20.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -289.992693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.992693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.992693 (E_RNA) where: Base-Base interactions energy: -189.737 where: short stacking energy: -89.874 Base-Backbone interact. energy: -1.584 local terms energy: -98.672320 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: -24.526 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: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -302.544278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.544278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.544278 (E_RNA) where: Base-Base interactions energy: -197.774 where: short stacking energy: -86.779 Base-Backbone interact. energy: 0.588 local terms energy: -105.359119 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -22.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -117.275245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.275245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.275245 (E_RNA) where: Base-Base interactions energy: -42.826 where: short stacking energy: -33.690 Base-Backbone interact. energy: -0.097 local terms energy: -74.351526 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -12.995 flat angles P-C4'-P energy: -9.897 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: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -137.035604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.035604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.035604 (E_RNA) where: Base-Base interactions energy: -56.552 where: short stacking energy: -45.826 Base-Backbone interact. energy: -0.193 local terms energy: -80.290360 where: bonds (distance) C4'-P energy: -18.669 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -122.884635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.884635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.884635 (E_RNA) where: Base-Base interactions energy: -55.080 where: short stacking energy: -35.111 Base-Backbone interact. energy: -0.198 local terms energy: -67.606359 where: bonds (distance) C4'-P energy: -11.852 bonds (distance) P-C4' energy: -15.371 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -387.045359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.045359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.045359 (E_RNA) where: Base-Base interactions energy: -260.275 where: short stacking energy: -120.734 Base-Backbone interact. energy: -0.652 local terms energy: -126.118962 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -19.367 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: 3 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -378.269199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.269199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.269199 (E_RNA) where: Base-Base interactions energy: -257.891 where: short stacking energy: -110.743 Base-Backbone interact. energy: -0.014 local terms energy: -120.364122 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -37.314 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: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -378.304469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.304469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.304469 (E_RNA) where: Base-Base interactions energy: -257.975 where: short stacking energy: -110.931 Base-Backbone interact. energy: -0.035 local terms energy: -120.294248 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -18.772 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: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -334.363581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.363581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.363581 (E_RNA) where: Base-Base interactions energy: -230.972 where: short stacking energy: -107.625 Base-Backbone interact. energy: -0.715 local terms energy: -102.676240 where: bonds (distance) C4'-P energy: -9.135 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -25.207 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: 6 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -312.146755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.146755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.146755 (E_RNA) where: Base-Base interactions energy: -207.331 where: short stacking energy: -86.919 Base-Backbone interact. energy: -0.042 local terms energy: -104.773641 where: bonds (distance) C4'-P energy: -20.212 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -21.758 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -282.365677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.365677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.365677 (E_RNA) where: Base-Base interactions energy: -185.964 where: short stacking energy: -83.934 Base-Backbone interact. energy: -1.396 local terms energy: -95.005939 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -21.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -265.422486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.422486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.422486 (E_RNA) where: Base-Base interactions energy: -186.692 where: short stacking energy: -73.899 Base-Backbone interact. energy: -0.260 local terms energy: -78.469874 where: bonds (distance) C4'-P energy: -10.898 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -14.291 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -17.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -136.648970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.648970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.648970 (E_RNA) where: Base-Base interactions energy: -62.259 where: short stacking energy: -45.946 Base-Backbone interact. energy: -0.230 local terms energy: -74.160149 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -6.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -119.825168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.825168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.825168 (E_RNA) where: Base-Base interactions energy: -44.925 where: short stacking energy: -41.564 Base-Backbone interact. energy: 2.369 local terms energy: -77.268695 where: bonds (distance) C4'-P energy: -16.660 bonds (distance) P-C4' energy: -21.505 flat angles C4'-P-C4' energy: -14.038 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -16.291 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: 10 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -109.541160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.541160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.541160 (E_RNA) where: Base-Base interactions energy: -39.091 where: short stacking energy: -36.658 Base-Backbone interact. energy: -0.463 local terms energy: -69.987912 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -14.239 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -10.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -386.453481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.453481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.453481 (E_RNA) where: Base-Base interactions energy: -261.377 where: short stacking energy: -117.498 Base-Backbone interact. energy: -1.124 local terms energy: -123.952640 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -33.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -369.335585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.335585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.335585 (E_RNA) where: Base-Base interactions energy: -240.381 where: short stacking energy: -104.499 Base-Backbone interact. energy: -0.694 local terms energy: -128.260431 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -21.403 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: 3, replica: 8 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -340.335997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.335997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.335997 (E_RNA) where: Base-Base interactions energy: -229.744 where: short stacking energy: -105.248 Base-Backbone interact. energy: -1.287 local terms energy: -109.304919 where: bonds (distance) C4'-P energy: -19.270 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -357.596515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.596515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.596515 (E_RNA) where: Base-Base interactions energy: -238.607 where: short stacking energy: -110.404 Base-Backbone interact. energy: -0.021 local terms energy: -118.968851 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -300.784553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.784553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.784553 (E_RNA) where: Base-Base interactions energy: -195.650 where: short stacking energy: -82.389 Base-Backbone interact. energy: -0.947 local terms energy: -104.188136 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -275.247580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.247580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.247580 (E_RNA) where: Base-Base interactions energy: -192.345 where: short stacking energy: -79.353 Base-Backbone interact. energy: -0.662 local terms energy: -82.240529 where: bonds (distance) C4'-P energy: -18.702 bonds (distance) P-C4' energy: -11.184 flat angles C4'-P-C4' energy: -22.929 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -13.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -290.923337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.923337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.923337 (E_RNA) where: Base-Base interactions energy: -197.482 where: short stacking energy: -77.242 Base-Backbone interact. energy: 1.578 local terms energy: -95.019210 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -14.352 flat angles C4'-P-C4' energy: -22.586 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -27.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -122.172497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.172497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.172497 (E_RNA) where: Base-Base interactions energy: -54.181 where: short stacking energy: -48.650 Base-Backbone interact. energy: 0.993 local terms energy: -68.984822 where: bonds (distance) C4'-P energy: -12.329 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -119.065679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.065679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.065679 (E_RNA) where: Base-Base interactions energy: -42.278 where: short stacking energy: -37.209 Base-Backbone interact. energy: -0.248 local terms energy: -76.539076 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -109.553616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.553616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.553616 (E_RNA) where: Base-Base interactions energy: -39.432 where: short stacking energy: -32.541 Base-Backbone interact. energy: -0.275 local terms energy: -69.846691 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -9.215 tors. eta vs tors. theta energy: -1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -389.208967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.208967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.208967 (E_RNA) where: Base-Base interactions energy: -270.599 where: short stacking energy: -127.995 Base-Backbone interact. energy: -2.998 local terms energy: -115.612481 where: bonds (distance) C4'-P energy: -12.850 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -15.853 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: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -387.333512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.333512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.333512 (E_RNA) where: Base-Base interactions energy: -267.343 where: short stacking energy: -122.753 Base-Backbone interact. energy: -0.748 local terms energy: -119.242697 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -344.380598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.380598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.380598 (E_RNA) where: Base-Base interactions energy: -231.348 where: short stacking energy: -104.586 Base-Backbone interact. energy: -0.656 local terms energy: -112.376834 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -19.763 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -367.602059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.602059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.602059 (E_RNA) where: Base-Base interactions energy: -254.666 where: short stacking energy: -113.564 Base-Backbone interact. energy: -0.423 local terms energy: -112.512482 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -319.649627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.649627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.649627 (E_RNA) where: Base-Base interactions energy: -209.999 where: short stacking energy: -92.322 Base-Backbone interact. energy: -1.256 local terms energy: -108.394718 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -20.818 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -17.310 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: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -313.441071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.441071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.441071 (E_RNA) where: Base-Base interactions energy: -205.724 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.195 local terms energy: -107.521974 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -17.788 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -27.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -284.033484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.033484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.033484 (E_RNA) where: Base-Base interactions energy: -191.411 where: short stacking energy: -82.253 Base-Backbone interact. energy: -1.184 local terms energy: -91.439324 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -16.877 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: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -123.852822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.852822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.852822 (E_RNA) where: Base-Base interactions energy: -50.756 where: short stacking energy: -45.298 Base-Backbone interact. energy: -0.219 local terms energy: -72.877657 where: bonds (distance) C4'-P energy: -13.702 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -7.166 tors. eta vs tors. theta energy: -14.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -114.979611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.979611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.979611 (E_RNA) where: Base-Base interactions energy: -43.316 where: short stacking energy: -24.189 Base-Backbone interact. energy: 0.436 local terms energy: -72.100097 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -0.659 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: 10, replica: 9 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -104.917962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.917962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.917962 (E_RNA) where: Base-Base interactions energy: -47.778 where: short stacking energy: -31.249 Base-Backbone interact. energy: -0.697 local terms energy: -56.442696 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -4.788 tors. eta vs tors. theta energy: 3.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -389.704473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.704473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.704473 (E_RNA) where: Base-Base interactions energy: -266.229 where: short stacking energy: -112.604 Base-Backbone interact. energy: -1.334 local terms energy: -122.141077 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -20.763 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: 2 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -384.167639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.167639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.167639 (E_RNA) where: Base-Base interactions energy: -264.129 where: short stacking energy: -116.556 Base-Backbone interact. energy: -0.500 local terms energy: -119.538147 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -16.671 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -387.045523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.045523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.045523 (E_RNA) where: Base-Base interactions energy: -259.294 where: short stacking energy: -116.352 Base-Backbone interact. energy: -0.003 local terms energy: -127.748294 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -37.328 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: 8 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -339.805568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.805568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.805568 (E_RNA) where: Base-Base interactions energy: -234.329 where: short stacking energy: -93.122 Base-Backbone interact. energy: -0.463 local terms energy: -105.013481 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -15.187 tors. eta vs tors. theta energy: -28.456 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: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -310.326793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.326793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.326793 (E_RNA) where: Base-Base interactions energy: -194.777 where: short stacking energy: -82.171 Base-Backbone interact. energy: -0.881 local terms energy: -114.669186 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -25.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -274.353179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.353179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.353179 (E_RNA) where: Base-Base interactions energy: -175.013 where: short stacking energy: -86.348 Base-Backbone interact. energy: 4.545 local terms energy: -103.885057 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -26.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -284.862341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.862341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.862341 (E_RNA) where: Base-Base interactions energy: -185.806 where: short stacking energy: -74.150 Base-Backbone interact. energy: -0.537 local terms energy: -98.518932 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -22.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -122.154904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.154904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.154904 (E_RNA) where: Base-Base interactions energy: -41.084 where: short stacking energy: -40.773 Base-Backbone interact. energy: -0.756 local terms energy: -80.314845 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -22.519 flat angles P-C4'-P energy: -12.153 tors. eta vs tors. theta energy: -6.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -111.954417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.954417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.954417 (E_RNA) where: Base-Base interactions energy: -47.223 where: short stacking energy: -38.599 Base-Backbone interact. energy: 0.483 local terms energy: -65.215001 where: bonds (distance) C4'-P energy: -17.298 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -13.322 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -3.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -106.630282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.630282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.630282 (E_RNA) where: Base-Base interactions energy: -50.046 where: short stacking energy: -32.987 Base-Backbone interact. energy: 6.992 local terms energy: -63.576319 where: bonds (distance) C4'-P energy: -12.464 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -11.479 flat angles P-C4'-P energy: -15.314 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: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -400.000438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.000438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.000438 (E_RNA) where: Base-Base interactions energy: -273.803 where: short stacking energy: -126.897 Base-Backbone interact. energy: -0.008 local terms energy: -126.189489 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -38.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -370.264988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.264988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.264988 (E_RNA) where: Base-Base interactions energy: -250.362 where: short stacking energy: -110.237 Base-Backbone interact. energy: -0.014 local terms energy: -119.888811 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -384.776405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.776405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.776405 (E_RNA) where: Base-Base interactions energy: -256.564 where: short stacking energy: -118.324 Base-Backbone interact. energy: 0.978 local terms energy: -129.189730 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -353.795149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.795149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.795149 (E_RNA) where: Base-Base interactions energy: -246.478 where: short stacking energy: -111.346 Base-Backbone interact. energy: 0.287 local terms energy: -107.603806 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -30.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -298.406137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.406137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.406137 (E_RNA) where: Base-Base interactions energy: -204.666 where: short stacking energy: -81.798 Base-Backbone interact. energy: 0.736 local terms energy: -94.475665 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -17.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -291.147786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.147786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.147786 (E_RNA) where: Base-Base interactions energy: -209.303 where: short stacking energy: -82.904 Base-Backbone interact. energy: -1.415 local terms energy: -80.429259 where: bonds (distance) C4'-P energy: -8.535 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -11.262 tors. eta vs tors. theta energy: -18.763 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: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -276.016098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.016098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.016098 (E_RNA) where: Base-Base interactions energy: -192.155 where: short stacking energy: -75.145 Base-Backbone interact. energy: -0.192 local terms energy: -83.669456 where: bonds (distance) C4'-P energy: -14.161 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -7.353 tors. eta vs tors. theta energy: -18.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -125.302912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.302912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.302912 (E_RNA) where: Base-Base interactions energy: -57.115 where: short stacking energy: -38.177 Base-Backbone interact. energy: 4.165 local terms energy: -72.352826 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -7.655 tors. eta vs tors. theta energy: -3.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -115.426635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.426635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.426635 (E_RNA) where: Base-Base interactions energy: -28.607 where: short stacking energy: -27.505 Base-Backbone interact. energy: -0.428 local terms energy: -86.391805 where: bonds (distance) C4'-P energy: -15.051 bonds (distance) P-C4' energy: -26.249 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -4.235 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: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -116.142870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.142870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.142870 (E_RNA) where: Base-Base interactions energy: -44.232 where: short stacking energy: -42.531 Base-Backbone interact. energy: -0.287 local terms energy: -71.623316 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -14.104 flat angles P-C4'-P energy: -10.581 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -388.321977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.321977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.321977 (E_RNA) where: Base-Base interactions energy: -253.823 where: short stacking energy: -113.183 Base-Backbone interact. energy: -2.372 local terms energy: -132.127104 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -391.122841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.122841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.122841 (E_RNA) where: Base-Base interactions energy: -267.439 where: short stacking energy: -112.274 Base-Backbone interact. energy: -0.037 local terms energy: -123.646595 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -15.198 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: 68 Temperature: 1.000000 Total energy: -374.398547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.398547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.398547 (E_RNA) where: Base-Base interactions energy: -249.240 where: short stacking energy: -104.052 Base-Backbone interact. energy: -0.763 local terms energy: -124.395447 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -20.274 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: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -346.239758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.239758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.239758 (E_RNA) where: Base-Base interactions energy: -229.059 where: short stacking energy: -104.080 Base-Backbone interact. energy: -0.007 local terms energy: -117.173820 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -23.437 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -29.789 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: 1 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -293.609895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.609895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.609895 (E_RNA) where: Base-Base interactions energy: -195.639 where: short stacking energy: -73.842 Base-Backbone interact. energy: -1.452 local terms energy: -96.518295 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -282.389721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.389721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.389721 (E_RNA) where: Base-Base interactions energy: -176.600 where: short stacking energy: -77.156 Base-Backbone interact. energy: -0.130 local terms energy: -105.659600 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -296.747369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.747369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.747369 (E_RNA) where: Base-Base interactions energy: -192.853 where: short stacking energy: -84.745 Base-Backbone interact. energy: -0.806 local terms energy: -103.087728 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -22.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -129.993444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.993444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.993444 (E_RNA) where: Base-Base interactions energy: -59.011 where: short stacking energy: -37.623 Base-Backbone interact. energy: -0.517 local terms energy: -70.465996 where: bonds (distance) C4'-P energy: -11.988 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -5.439 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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -188.268214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.268214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.268214 (E_RNA) where: Base-Base interactions energy: -107.579 where: short stacking energy: -50.364 Base-Backbone interact. energy: 0.078 local terms energy: -80.767962 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -7.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -115.306792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.306792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.306792 (E_RNA) where: Base-Base interactions energy: -56.768 where: short stacking energy: -39.780 Base-Backbone interact. energy: -0.329 local terms energy: -58.210221 where: bonds (distance) C4'-P energy: -26.184 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -11.684 flat angles P-C4'-P energy: -0.144 tors. eta vs tors. theta energy: -0.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -402.383860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.383860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.383860 (E_RNA) where: Base-Base interactions energy: -270.806 where: short stacking energy: -118.577 Base-Backbone interact. energy: -0.681 local terms energy: -130.896728 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -23.730 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -39.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -385.836594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.836594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.836594 (E_RNA) where: Base-Base interactions energy: -262.396 where: short stacking energy: -110.616 Base-Backbone interact. energy: -0.634 local terms energy: -122.806136 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -36.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -385.803840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.803840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.803840 (E_RNA) where: Base-Base interactions energy: -266.261 where: short stacking energy: -116.054 Base-Backbone interact. energy: -0.000 local terms energy: -119.543204 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -343.963153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.963153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.963153 (E_RNA) where: Base-Base interactions energy: -235.638 where: short stacking energy: -94.171 Base-Backbone interact. energy: -0.025 local terms energy: -108.300688 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -286.149965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.149965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.149965 (E_RNA) where: Base-Base interactions energy: -182.318 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.835 local terms energy: -102.996460 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -17.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -306.023489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.023489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.023489 (E_RNA) where: Base-Base interactions energy: -195.154 where: short stacking energy: -83.700 Base-Backbone interact. energy: 0.663 local terms energy: -111.532413 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -30.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -259.931076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.931076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.931076 (E_RNA) where: Base-Base interactions energy: -171.687 where: short stacking energy: -73.377 Base-Backbone interact. energy: -0.809 local terms energy: -87.434769 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -15.577 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: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -205.926274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.926274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.926274 (E_RNA) where: Base-Base interactions energy: -133.482 where: short stacking energy: -54.924 Base-Backbone interact. energy: -0.284 local terms energy: -72.159768 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -9.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -126.956334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.956334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.956334 (E_RNA) where: Base-Base interactions energy: -55.908 where: short stacking energy: -30.214 Base-Backbone interact. energy: -0.221 local terms energy: -70.827879 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -0.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -127.390463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.390463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.390463 (E_RNA) where: Base-Base interactions energy: -50.887 where: short stacking energy: -35.616 Base-Backbone interact. energy: -0.269 local terms energy: -76.234843 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -17.244 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -9.287 tors. eta vs tors. theta energy: -4.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -391.589078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.589078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.589078 (E_RNA) where: Base-Base interactions energy: -268.626 where: short stacking energy: -123.131 Base-Backbone interact. energy: 1.246 local terms energy: -124.209464 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -16.080 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: 2, replica: 3 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -384.069924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.069924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.069924 (E_RNA) where: Base-Base interactions energy: -255.005 where: short stacking energy: -110.588 Base-Backbone interact. energy: -0.301 local terms energy: -128.763751 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -26.156 flat angles C4'-P-C4' energy: -20.955 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -393.381426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.381426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.381426 (E_RNA) where: Base-Base interactions energy: -262.653 where: short stacking energy: -118.064 Base-Backbone interact. energy: -0.044 local terms energy: -130.684325 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -354.212787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.212787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.212787 (E_RNA) where: Base-Base interactions energy: -239.769 where: short stacking energy: -112.653 Base-Backbone interact. energy: -0.179 local terms energy: -114.264465 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -318.412903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.412903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.412903 (E_RNA) where: Base-Base interactions energy: -212.670 where: short stacking energy: -89.731 Base-Backbone interact. energy: -0.102 local terms energy: -105.641476 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -24.834 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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -272.540892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.540892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.540892 (E_RNA) where: Base-Base interactions energy: -184.659 where: short stacking energy: -76.606 Base-Backbone interact. energy: -0.371 local terms energy: -87.510924 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -18.059 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -13.827 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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -267.325576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.325576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.325576 (E_RNA) where: Base-Base interactions energy: -166.506 where: short stacking energy: -65.944 Base-Backbone interact. energy: -0.141 local terms energy: -100.678961 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -17.858 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: 8, replica: 4 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -223.633427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.633427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.633427 (E_RNA) where: Base-Base interactions energy: -140.489 where: short stacking energy: -60.451 Base-Backbone interact. energy: -0.026 local terms energy: -83.118785 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -14.738 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -16.653 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: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -118.327955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.327955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.327955 (E_RNA) where: Base-Base interactions energy: -46.250 where: short stacking energy: -44.937 Base-Backbone interact. energy: -0.520 local terms energy: -71.557836 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -14.709 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -2.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -128.849100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.849100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.849100 (E_RNA) where: Base-Base interactions energy: -63.908 where: short stacking energy: -22.453 Base-Backbone interact. energy: 2.474 local terms energy: -67.415398 where: bonds (distance) C4'-P energy: -13.528 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -12.428 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: 1, replica: 2 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -400.638642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.638642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.638642 (E_RNA) where: Base-Base interactions energy: -278.249 where: short stacking energy: -131.804 Base-Backbone interact. energy: -0.077 local terms energy: -122.312214 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -17.800 flat angles C4'-P-C4' energy: -30.249 flat angles P-C4'-P energy: -14.950 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: 3 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -385.888636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.888636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.888636 (E_RNA) where: Base-Base interactions energy: -260.091 where: short stacking energy: -115.942 Base-Backbone interact. energy: -0.000 local terms energy: -125.797350 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -27.480 flat angles P-C4'-P energy: -17.375 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: 7 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -378.894215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.894215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.894215 (E_RNA) where: Base-Base interactions energy: -253.092 where: short stacking energy: -117.725 Base-Backbone interact. energy: -0.353 local terms energy: -125.448609 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -23.337 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -351.697891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.697891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.697891 (E_RNA) where: Base-Base interactions energy: -238.056 where: short stacking energy: -96.550 Base-Backbone interact. energy: 1.639 local terms energy: -115.280655 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -21.352 flat angles P-C4'-P energy: -16.181 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: 5, replica: 6 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -319.260763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.260763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.260763 (E_RNA) where: Base-Base interactions energy: -208.475 where: short stacking energy: -86.869 Base-Backbone interact. energy: -0.206 local terms energy: -110.579432 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -29.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -294.967786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.967786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.967786 (E_RNA) where: Base-Base interactions energy: -187.839 where: short stacking energy: -76.973 Base-Backbone interact. energy: -0.052 local terms energy: -107.077076 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -267.811079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.811079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.811079 (E_RNA) where: Base-Base interactions energy: -176.147 where: short stacking energy: -70.463 Base-Backbone interact. energy: -1.490 local terms energy: -90.174423 where: bonds (distance) C4'-P energy: -13.888 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -10.230 tors. eta vs tors. theta energy: -15.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -243.910781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.910781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.910781 (E_RNA) where: Base-Base interactions energy: -151.268 where: short stacking energy: -62.530 Base-Backbone interact. energy: -1.118 local terms energy: -91.524580 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -15.408 tors. eta vs tors. theta energy: -13.685 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: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -126.662090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.662090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.662090 (E_RNA) where: Base-Base interactions energy: -54.183 where: short stacking energy: -53.525 Base-Backbone interact. energy: -0.243 local terms energy: -72.235950 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -13.779 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -103.733309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.733309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.733309 (E_RNA) where: Base-Base interactions energy: -38.323 where: short stacking energy: -35.901 Base-Backbone interact. energy: 0.495 local terms energy: -65.905641 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: 2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -394.510978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.510978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.510978 (E_RNA) where: Base-Base interactions energy: -267.585 where: short stacking energy: -109.992 Base-Backbone interact. energy: -0.648 local terms energy: -126.277603 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -385.646061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.646061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.646061 (E_RNA) where: Base-Base interactions energy: -255.128 where: short stacking energy: -113.552 Base-Backbone interact. energy: -0.650 local terms energy: -129.867553 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -342.569587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.569587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.569587 (E_RNA) where: Base-Base interactions energy: -235.345 where: short stacking energy: -104.018 Base-Backbone interact. energy: -0.010 local terms energy: -107.214600 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -11.259 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: 7 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -375.235781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.235781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.235781 (E_RNA) where: Base-Base interactions energy: -253.073 where: short stacking energy: -112.365 Base-Backbone interact. energy: -0.102 local terms energy: -122.059915 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -307.441980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.441980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.441980 (E_RNA) where: Base-Base interactions energy: -205.943 where: short stacking energy: -95.123 Base-Backbone interact. energy: -0.436 local terms energy: -101.063418 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -18.088 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -23.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -308.136627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.136627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.136627 (E_RNA) where: Base-Base interactions energy: -203.730 where: short stacking energy: -77.869 Base-Backbone interact. energy: -0.110 local terms energy: -104.296383 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -275.948679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.948679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.948679 (E_RNA) where: Base-Base interactions energy: -177.851 where: short stacking energy: -81.821 Base-Backbone interact. energy: -0.545 local terms energy: -97.552634 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -15.711 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -20.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -267.391188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.391188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.391188 (E_RNA) where: Base-Base interactions energy: -179.216 where: short stacking energy: -76.430 Base-Backbone interact. energy: -0.070 local terms energy: -88.104876 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -21.428 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -18.946 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: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -115.020824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.020824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.020824 (E_RNA) where: Base-Base interactions energy: -40.099 where: short stacking energy: -27.229 Base-Backbone interact. energy: 0.704 local terms energy: -75.626593 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -20.555 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -1.622 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: 10, replica: 10 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -100.406083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.406083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.406083 (E_RNA) where: Base-Base interactions energy: -36.020 where: short stacking energy: -22.181 Base-Backbone interact. energy: -0.388 local terms energy: -63.997841 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -20.854 flat angles C4'-P-C4' energy: -14.027 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: 5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -392.566620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.566620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.566620 (E_RNA) where: Base-Base interactions energy: -273.502 where: short stacking energy: -106.875 Base-Backbone interact. energy: -0.463 local terms energy: -118.601090 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -32.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -385.056522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.056522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.056522 (E_RNA) where: Base-Base interactions energy: -262.737 where: short stacking energy: -118.462 Base-Backbone interact. energy: -0.001 local terms energy: -122.319027 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -17.718 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -351.683455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.683455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.683455 (E_RNA) where: Base-Base interactions energy: -236.354 where: short stacking energy: -111.381 Base-Backbone interact. energy: -0.148 local terms energy: -115.181511 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -32.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -375.990488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.990488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.990488 (E_RNA) where: Base-Base interactions energy: -257.707 where: short stacking energy: -108.077 Base-Backbone interact. energy: -0.227 local terms energy: -118.056014 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -33.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -323.800704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.800704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.800704 (E_RNA) where: Base-Base interactions energy: -214.118 where: short stacking energy: -97.919 Base-Backbone interact. energy: -0.907 local terms energy: -108.775678 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -10.575 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -315.563773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.563773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.563773 (E_RNA) where: Base-Base interactions energy: -216.904 where: short stacking energy: -83.523 Base-Backbone interact. energy: -0.384 local terms energy: -98.275743 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -8.925 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -273.752038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.752038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.752038 (E_RNA) where: Base-Base interactions energy: -180.514 where: short stacking energy: -76.020 Base-Backbone interact. energy: -0.105 local terms energy: -93.133081 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -18.290 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -264.370547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.370547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.370547 (E_RNA) where: Base-Base interactions energy: -181.957 where: short stacking energy: -75.781 Base-Backbone interact. energy: -0.854 local terms energy: -81.560079 where: bonds (distance) C4'-P energy: -15.749 bonds (distance) P-C4' energy: -14.182 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -16.582 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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -112.678404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.678404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.678404 (E_RNA) where: Base-Base interactions energy: -49.003 where: short stacking energy: -26.036 Base-Backbone interact. energy: -1.650 local terms energy: -62.025518 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -11.036 flat angles P-C4'-P energy: -11.814 tors. eta vs tors. theta energy: 0.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -125.185480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.185480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.185480 (E_RNA) where: Base-Base interactions energy: -45.451 where: short stacking energy: -44.543 Base-Backbone interact. energy: 0.293 local terms energy: -80.027612 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -22.690 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -10.632 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: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -391.208273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.208273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.208273 (E_RNA) where: Base-Base interactions energy: -262.758 where: short stacking energy: -115.644 Base-Backbone interact. energy: -0.076 local terms energy: -128.373441 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -20.770 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: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -387.385989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.385989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.385989 (E_RNA) where: Base-Base interactions energy: -263.335 where: short stacking energy: -116.453 Base-Backbone interact. energy: -0.157 local terms energy: -123.893968 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -36.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -387.396744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.396744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.396744 (E_RNA) where: Base-Base interactions energy: -260.453 where: short stacking energy: -109.544 Base-Backbone interact. energy: -0.344 local terms energy: -126.600307 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -345.323231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.323231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.323231 (E_RNA) where: Base-Base interactions energy: -231.516 where: short stacking energy: -103.395 Base-Backbone interact. energy: -0.004 local terms energy: -113.803009 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -31.175 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: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -326.700345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.700345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.700345 (E_RNA) where: Base-Base interactions energy: -220.732 where: short stacking energy: -91.131 Base-Backbone interact. energy: 0.100 local terms energy: -106.068427 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -29.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -307.849776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.849776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.849776 (E_RNA) where: Base-Base interactions energy: -203.252 where: short stacking energy: -93.736 Base-Backbone interact. energy: -0.134 local terms energy: -104.464160 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -26.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -263.459249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.459249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.459249 (E_RNA) where: Base-Base interactions energy: -165.125 where: short stacking energy: -69.692 Base-Backbone interact. energy: -0.217 local terms energy: -98.116807 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -252.949456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.949456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.949456 (E_RNA) where: Base-Base interactions energy: -166.981 where: short stacking energy: -69.653 Base-Backbone interact. energy: -0.540 local terms energy: -85.428765 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -14.215 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -14.522 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: 74 Temperature: 1.300000 Total energy: -119.714282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.714282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.714282 (E_RNA) where: Base-Base interactions energy: -51.226 where: short stacking energy: -43.938 Base-Backbone interact. energy: 0.438 local terms energy: -68.925912 where: bonds (distance) C4'-P energy: -13.064 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -15.982 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: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -116.172602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.172602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.172602 (E_RNA) where: Base-Base interactions energy: -49.255 where: short stacking energy: -32.074 Base-Backbone interact. energy: -0.230 local terms energy: -66.687157 where: bonds (distance) C4'-P energy: -17.487 bonds (distance) P-C4' energy: -13.928 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: 0.917 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: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -386.758393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.758393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.758393 (E_RNA) where: Base-Base interactions energy: -261.321 where: short stacking energy: -113.598 Base-Backbone interact. energy: -0.090 local terms energy: -125.347427 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -15.741 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -384.026830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.026830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.026830 (E_RNA) where: Base-Base interactions energy: -263.428 where: short stacking energy: -117.783 Base-Backbone interact. energy: -0.346 local terms energy: -120.253140 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -22.441 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -14.748 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: 3, replica: 3 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -364.435622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.435622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.435622 (E_RNA) where: Base-Base interactions energy: -251.075 where: short stacking energy: -105.201 Base-Backbone interact. energy: -0.082 local terms energy: -113.279103 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -31.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -347.463327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.463327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.463327 (E_RNA) where: Base-Base interactions energy: -229.926 where: short stacking energy: -103.057 Base-Backbone interact. energy: 0.263 local terms energy: -117.800538 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -30.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -308.667417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.667417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.667417 (E_RNA) where: Base-Base interactions energy: -213.357 where: short stacking energy: -101.453 Base-Backbone interact. energy: -0.100 local terms energy: -95.210363 where: bonds (distance) C4'-P energy: -15.481 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -28.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -306.967491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.967491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.967491 (E_RNA) where: Base-Base interactions energy: -193.829 where: short stacking energy: -83.917 Base-Backbone interact. energy: -0.100 local terms energy: -113.038805 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -23.741 flat angles C4'-P-C4' energy: -25.973 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -273.948618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.948618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.948618 (E_RNA) where: Base-Base interactions energy: -179.473 where: short stacking energy: -82.365 Base-Backbone interact. energy: -0.557 local terms energy: -93.918095 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -21.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -265.813463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.813463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.813463 (E_RNA) where: Base-Base interactions energy: -171.657 where: short stacking energy: -72.931 Base-Backbone interact. energy: -2.272 local terms energy: -91.885036 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -21.582 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -117.239440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.239440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.239440 (E_RNA) where: Base-Base interactions energy: -53.128 where: short stacking energy: -40.068 Base-Backbone interact. energy: -0.520 local terms energy: -63.591444 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -8.655 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -109.819417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.819417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.819417 (E_RNA) where: Base-Base interactions energy: -46.565 where: short stacking energy: -42.968 Base-Backbone interact. energy: 1.177 local terms energy: -64.431830 where: bonds (distance) C4'-P energy: -14.378 bonds (distance) P-C4' energy: -19.681 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -15.206 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: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -399.070097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.070097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.070097 (E_RNA) where: Base-Base interactions energy: -275.624 where: short stacking energy: -124.457 Base-Backbone interact. energy: -1.278 local terms energy: -122.168122 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -390.903339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.903339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.903339 (E_RNA) where: Base-Base interactions energy: -260.491 where: short stacking energy: -112.006 Base-Backbone interact. energy: -0.000 local terms energy: -130.412057 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -377.502872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.502872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.502872 (E_RNA) where: Base-Base interactions energy: -255.737 where: short stacking energy: -120.790 Base-Backbone interact. energy: -0.002 local terms energy: -121.763594 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -37.070 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: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -348.241878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.241878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.241878 (E_RNA) where: Base-Base interactions energy: -228.477 where: short stacking energy: -100.512 Base-Backbone interact. energy: -0.051 local terms energy: -119.713413 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -26.164 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -30.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -302.211355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.211355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.211355 (E_RNA) where: Base-Base interactions energy: -203.526 where: short stacking energy: -82.608 Base-Backbone interact. energy: -0.339 local terms energy: -98.346958 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -23.316 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: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -304.978312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.978312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.978312 (E_RNA) where: Base-Base interactions energy: -200.496 where: short stacking energy: -81.694 Base-Backbone interact. energy: -0.294 local terms energy: -104.188589 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -16.044 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -30.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -229.106636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.106636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.106636 (E_RNA) where: Base-Base interactions energy: -137.110 where: short stacking energy: -61.761 Base-Backbone interact. energy: -0.683 local terms energy: -91.313183 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -16.075 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: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -269.021383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.021383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.021383 (E_RNA) where: Base-Base interactions energy: -180.394 where: short stacking energy: -90.119 Base-Backbone interact. energy: -0.125 local terms energy: -88.501739 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -4.183 tors. eta vs tors. theta energy: -23.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -123.167114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.167114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.167114 (E_RNA) where: Base-Base interactions energy: -50.269 where: short stacking energy: -50.269 Base-Backbone interact. energy: -0.044 local terms energy: -72.854774 where: bonds (distance) C4'-P energy: -10.613 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -10.079 tors. eta vs tors. theta energy: -8.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -103.529715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.529715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.529715 (E_RNA) where: Base-Base interactions energy: -31.179 where: short stacking energy: -27.530 Base-Backbone interact. energy: 0.642 local terms energy: -72.992372 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -21.519 flat angles C4'-P-C4' energy: -18.108 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -3.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -386.235842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.235842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.235842 (E_RNA) where: Base-Base interactions energy: -265.352 where: short stacking energy: -118.356 Base-Backbone interact. energy: -0.014 local terms energy: -120.869780 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -378.119059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.119059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.119059 (E_RNA) where: Base-Base interactions energy: -246.020 where: short stacking energy: -102.617 Base-Backbone interact. energy: -0.189 local terms energy: -131.909560 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -27.768 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -38.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -362.847657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.847657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.847657 (E_RNA) where: Base-Base interactions energy: -249.682 where: short stacking energy: -114.216 Base-Backbone interact. energy: -1.200 local terms energy: -111.965540 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -349.569547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.569547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.569547 (E_RNA) where: Base-Base interactions energy: -236.834 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.008 local terms energy: -112.727804 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -14.520 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -317.608108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.608108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.608108 (E_RNA) where: Base-Base interactions energy: -208.769 where: short stacking energy: -95.741 Base-Backbone interact. energy: -1.235 local terms energy: -107.604580 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -20.391 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -286.893468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.893468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.893468 (E_RNA) where: Base-Base interactions energy: -189.699 where: short stacking energy: -86.277 Base-Backbone interact. energy: -0.996 local terms energy: -96.199429 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -19.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -217.931473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.931473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.931473 (E_RNA) where: Base-Base interactions energy: -128.958 where: short stacking energy: -65.505 Base-Backbone interact. energy: -0.377 local terms energy: -88.596236 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -11.145 tors. eta vs tors. theta energy: -16.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -234.247369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.247369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.247369 (E_RNA) where: Base-Base interactions energy: -154.744 where: short stacking energy: -63.437 Base-Backbone interact. energy: 0.821 local terms energy: -80.323586 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -8.528 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: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -134.033039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.033039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.033039 (E_RNA) where: Base-Base interactions energy: -47.135 where: short stacking energy: -46.673 Base-Backbone interact. energy: -0.297 local terms energy: -86.600804 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -9.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -103.963376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.963376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.963376 (E_RNA) where: Base-Base interactions energy: -30.692 where: short stacking energy: -26.508 Base-Backbone interact. energy: -0.299 local terms energy: -72.972947 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -386.580995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.580995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.580995 (E_RNA) where: Base-Base interactions energy: -257.771 where: short stacking energy: -115.772 Base-Backbone interact. energy: -1.181 local terms energy: -127.628395 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -386.910513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.910513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.910513 (E_RNA) where: Base-Base interactions energy: -264.120 where: short stacking energy: -118.392 Base-Backbone interact. energy: -0.016 local terms energy: -122.774801 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -36.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -354.774191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.774191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.774191 (E_RNA) where: Base-Base interactions energy: -237.154 where: short stacking energy: -101.539 Base-Backbone interact. energy: -0.227 local terms energy: -117.392929 where: bonds (distance) C4'-P energy: -20.106 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -16.644 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -359.666663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.666663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.666663 (E_RNA) where: Base-Base interactions energy: -249.288 where: short stacking energy: -110.527 Base-Backbone interact. energy: 1.160 local terms energy: -111.538395 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -29.739 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: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -310.706482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.706482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.706482 (E_RNA) where: Base-Base interactions energy: -212.107 where: short stacking energy: -90.798 Base-Backbone interact. energy: -0.039 local terms energy: -98.560879 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -23.077 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: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -316.881494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.881494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.881494 (E_RNA) where: Base-Base interactions energy: -215.184 where: short stacking energy: -97.860 Base-Backbone interact. energy: -0.085 local terms energy: -101.612579 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -10.784 tors. eta vs tors. theta energy: -28.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -221.182567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.182567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.182567 (E_RNA) where: Base-Base interactions energy: -131.499 where: short stacking energy: -67.057 Base-Backbone interact. energy: -0.135 local terms energy: -89.548393 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -18.812 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -14.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -252.416524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.416524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.416524 (E_RNA) where: Base-Base interactions energy: -159.783 where: short stacking energy: -61.971 Base-Backbone interact. energy: -0.085 local terms energy: -92.548720 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -7.843 tors. eta vs tors. theta energy: -16.215 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: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -117.252238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.252238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.252238 (E_RNA) where: Base-Base interactions energy: -44.101 where: short stacking energy: -37.701 Base-Backbone interact. energy: 0.347 local terms energy: -73.498052 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -12.771 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -3.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -109.369033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.369033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.369033 (E_RNA) where: Base-Base interactions energy: -44.678 where: short stacking energy: -35.879 Base-Backbone interact. energy: -0.361 local terms energy: -64.330671 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -9.916 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: 0.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -393.061812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.061812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.061812 (E_RNA) where: Base-Base interactions energy: -267.694 where: short stacking energy: -119.854 Base-Backbone interact. energy: -0.171 local terms energy: -125.197615 where: bonds (distance) C4'-P energy: -17.416 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -384.377416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.377416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.377416 (E_RNA) where: Base-Base interactions energy: -260.513 where: short stacking energy: -122.876 Base-Backbone interact. energy: -0.600 local terms energy: -123.264688 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -341.571350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.571350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.571350 (E_RNA) where: Base-Base interactions energy: -217.626 where: short stacking energy: -103.185 Base-Backbone interact. energy: -0.177 local terms energy: -123.768118 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -28.039 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -31.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -377.571374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.571374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.571374 (E_RNA) where: Base-Base interactions energy: -258.423 where: short stacking energy: -112.763 Base-Backbone interact. energy: -0.109 local terms energy: -119.039702 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -35.531 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: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -312.400565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.400565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.400565 (E_RNA) where: Base-Base interactions energy: -215.950 where: short stacking energy: -96.836 Base-Backbone interact. energy: -0.413 local terms energy: -96.037823 where: bonds (distance) C4'-P energy: -12.712 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -18.664 tors. eta vs tors. theta energy: -26.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -310.942658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.942658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.942658 (E_RNA) where: Base-Base interactions energy: -211.021 where: short stacking energy: -90.773 Base-Backbone interact. energy: -0.308 local terms energy: -99.612995 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -17.850 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -27.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -270.661093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.661093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.661093 (E_RNA) where: Base-Base interactions energy: -189.796 where: short stacking energy: -79.483 Base-Backbone interact. energy: -0.928 local terms energy: -79.936336 where: bonds (distance) C4'-P energy: -9.978 bonds (distance) P-C4' energy: -13.478 flat angles C4'-P-C4' energy: -22.443 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -293.407029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.407029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.407029 (E_RNA) where: Base-Base interactions energy: -196.384 where: short stacking energy: -72.239 Base-Backbone interact. energy: 0.103 local terms energy: -97.125268 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -10.071 tors. eta vs tors. theta energy: -21.085 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: 9 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -106.909212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.909212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.909212 (E_RNA) where: Base-Base interactions energy: -35.760 where: short stacking energy: -30.435 Base-Backbone interact. energy: -0.536 local terms energy: -70.612817 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -17.441 flat angles P-C4'-P energy: -10.480 tors. eta vs tors. theta energy: -2.522 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: 79 Temperature: 1.350000 Total energy: -109.313146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.313146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.313146 (E_RNA) where: Base-Base interactions energy: -35.356 where: short stacking energy: -26.925 Base-Backbone interact. energy: -0.183 local terms energy: -73.773715 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: 4.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -394.335229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.335229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.335229 (E_RNA) where: Base-Base interactions energy: -263.188 where: short stacking energy: -120.246 Base-Backbone interact. energy: -0.117 local terms energy: -131.029938 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -383.476818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.476818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.476818 (E_RNA) where: Base-Base interactions energy: -251.785 where: short stacking energy: -113.824 Base-Backbone interact. energy: -0.317 local terms energy: -131.374104 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -378.098327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.098327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.098327 (E_RNA) where: Base-Base interactions energy: -261.199 where: short stacking energy: -120.627 Base-Backbone interact. energy: -0.324 local terms energy: -116.574838 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -18.060 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: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -342.265660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.265660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.265660 (E_RNA) where: Base-Base interactions energy: -245.601 where: short stacking energy: -96.041 Base-Backbone interact. energy: -0.037 local terms energy: -96.627201 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -24.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -317.573333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.573333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.573333 (E_RNA) where: Base-Base interactions energy: -214.267 where: short stacking energy: -87.824 Base-Backbone interact. energy: -0.063 local terms energy: -103.243251 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -29.280 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: 5 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -317.720970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.720970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.720970 (E_RNA) where: Base-Base interactions energy: -207.760 where: short stacking energy: -88.342 Base-Backbone interact. energy: -0.423 local terms energy: -109.537688 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -25.499 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: 4 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -275.759028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.759028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.759028 (E_RNA) where: Base-Base interactions energy: -179.752 where: short stacking energy: -81.812 Base-Backbone interact. energy: -0.043 local terms energy: -95.963742 where: bonds (distance) C4'-P energy: -16.292 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -23.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -270.644050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.644050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.644050 (E_RNA) where: Base-Base interactions energy: -186.452 where: short stacking energy: -72.843 Base-Backbone interact. energy: -0.610 local terms energy: -83.581579 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -22.835 flat angles C4'-P-C4' energy: -9.678 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -16.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -115.219090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.219090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.219090 (E_RNA) where: Base-Base interactions energy: -42.639 where: short stacking energy: -41.991 Base-Backbone interact. energy: 0.212 local terms energy: -72.792518 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -15.834 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: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -104.478813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.478813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.478813 (E_RNA) where: Base-Base interactions energy: -35.899 where: short stacking energy: -31.464 Base-Backbone interact. energy: 1.620 local terms energy: -70.200250 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -19.724 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: 1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -399.554142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.554142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.554142 (E_RNA) where: Base-Base interactions energy: -271.773 where: short stacking energy: -118.457 Base-Backbone interact. energy: -1.918 local terms energy: -125.863146 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -21.738 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: 2, replica: 2 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -384.286226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.286226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.286226 (E_RNA) where: Base-Base interactions energy: -254.768 where: short stacking energy: -118.445 Base-Backbone interact. energy: -0.129 local terms energy: -129.388847 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.535 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: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -374.013791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.013791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.013791 (E_RNA) where: Base-Base interactions energy: -250.192 where: short stacking energy: -107.887 Base-Backbone interact. energy: -0.002 local terms energy: -123.820128 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -24.630 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -335.501648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.501648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.501648 (E_RNA) where: Base-Base interactions energy: -232.750 where: short stacking energy: -107.771 Base-Backbone interact. energy: -0.596 local terms energy: -102.155815 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -301.053683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.053683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.053683 (E_RNA) where: Base-Base interactions energy: -198.210 where: short stacking energy: -93.563 Base-Backbone interact. energy: -0.846 local terms energy: -101.997616 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: -23.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -301.190134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.190134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.190134 (E_RNA) where: Base-Base interactions energy: -203.452 where: short stacking energy: -87.479 Base-Backbone interact. energy: -0.798 local terms energy: -96.940134 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -28.263 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: 4 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -343.570496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.570496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.570496 (E_RNA) where: Base-Base interactions energy: -238.030 where: short stacking energy: -107.436 Base-Backbone interact. energy: -0.143 local terms energy: -105.398077 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -12.764 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: 8, replica: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -248.840401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.840401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.840401 (E_RNA) where: Base-Base interactions energy: -163.152 where: short stacking energy: -77.683 Base-Backbone interact. energy: -0.065 local terms energy: -85.623914 where: bonds (distance) C4'-P energy: -12.256 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -17.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -137.312989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.312989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.312989 (E_RNA) where: Base-Base interactions energy: -66.917 where: short stacking energy: -54.793 Base-Backbone interact. energy: -1.172 local terms energy: -69.223843 where: bonds (distance) C4'-P energy: -19.157 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -5.482 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -10.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -106.325653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.325653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.325653 (E_RNA) where: Base-Base interactions energy: -39.688 where: short stacking energy: -39.616 Base-Backbone interact. energy: 2.342 local terms energy: -68.980166 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -15.390 flat angles P-C4'-P energy: -6.076 tors. eta vs tors. theta energy: -2.361 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: 1, replica: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -399.031836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.031836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.031836 (E_RNA) where: Base-Base interactions energy: -267.987 where: short stacking energy: -123.692 Base-Backbone interact. energy: -1.384 local terms energy: -129.661019 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -381.760349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.760349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.760349 (E_RNA) where: Base-Base interactions energy: -259.714 where: short stacking energy: -117.897 Base-Backbone interact. energy: -0.004 local terms energy: -122.042747 where: bonds (distance) C4'-P energy: -21.930 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -344.439954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.439954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.439954 (E_RNA) where: Base-Base interactions energy: -231.309 where: short stacking energy: -106.820 Base-Backbone interact. energy: 0.782 local terms energy: -113.913102 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -25.837 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -25.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -371.947375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.947375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.947375 (E_RNA) where: Base-Base interactions energy: -253.034 where: short stacking energy: -116.276 Base-Backbone interact. energy: -0.150 local terms energy: -118.763634 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -14.180 tors. eta vs tors. theta energy: -37.966 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: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -314.306304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.306304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.306304 (E_RNA) where: Base-Base interactions energy: -202.940 where: short stacking energy: -94.468 Base-Backbone interact. energy: -0.090 local terms energy: -111.276592 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -290.004580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.004580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.004580 (E_RNA) where: Base-Base interactions energy: -182.397 where: short stacking energy: -76.310 Base-Backbone interact. energy: -1.093 local terms energy: -106.514138 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -22.626 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: 4 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -349.334397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.334397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.334397 (E_RNA) where: Base-Base interactions energy: -239.436 where: short stacking energy: -99.932 Base-Backbone interact. energy: 0.006 local terms energy: -109.904778 where: bonds (distance) C4'-P energy: -17.421 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -31.143 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: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -235.893013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.893013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.893013 (E_RNA) where: Base-Base interactions energy: -150.615 where: short stacking energy: -67.389 Base-Backbone interact. energy: -0.335 local terms energy: -84.943085 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -10.583 tors. eta vs tors. theta energy: -16.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -114.215384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.215384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.215384 (E_RNA) where: Base-Base interactions energy: -45.979 where: short stacking energy: -26.993 Base-Backbone interact. energy: 0.046 local terms energy: -68.282463 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -16.071 flat angles P-C4'-P energy: -9.739 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -118.055765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.055765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.055765 (E_RNA) where: Base-Base interactions energy: -48.653 where: short stacking energy: -36.999 Base-Backbone interact. energy: -0.828 local terms energy: -68.574832 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -16.848 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -3.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -388.740770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.740770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.740770 (E_RNA) where: Base-Base interactions energy: -257.334 where: short stacking energy: -119.326 Base-Backbone interact. energy: -0.029 local terms energy: -131.378272 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -19.855 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: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -377.849812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.849812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.849812 (E_RNA) where: Base-Base interactions energy: -251.917 where: short stacking energy: -115.608 Base-Backbone interact. energy: -0.009 local terms energy: -125.923842 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -366.690828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.690828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.690828 (E_RNA) where: Base-Base interactions energy: -254.000 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.127 local terms energy: -112.563804 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -34.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -370.342013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.342013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.342013 (E_RNA) where: Base-Base interactions energy: -253.863 where: short stacking energy: -116.312 Base-Backbone interact. energy: -0.034 local terms energy: -116.444559 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -34.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -333.164563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.164563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.164563 (E_RNA) where: Base-Base interactions energy: -215.518 where: short stacking energy: -96.229 Base-Backbone interact. energy: -0.446 local terms energy: -117.200928 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -15.972 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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -360.710686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.710686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.710686 (E_RNA) where: Base-Base interactions energy: -241.090 where: short stacking energy: -114.379 Base-Backbone interact. energy: -0.125 local terms energy: -119.495732 where: bonds (distance) C4'-P energy: -21.546 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -225.198812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.198812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.198812 (E_RNA) where: Base-Base interactions energy: -139.520 where: short stacking energy: -66.832 Base-Backbone interact. energy: -0.786 local terms energy: -84.892387 where: bonds (distance) C4'-P energy: -14.231 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -234.103620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.103620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.103620 (E_RNA) where: Base-Base interactions energy: -156.957 where: short stacking energy: -65.720 Base-Backbone interact. energy: -0.305 local terms energy: -76.842114 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -15.825 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -13.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -123.440599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.440599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.440599 (E_RNA) where: Base-Base interactions energy: -54.812 where: short stacking energy: -35.338 Base-Backbone interact. energy: -0.215 local terms energy: -68.413093 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -9.177 tors. eta vs tors. theta energy: -3.330 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: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -104.495230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.495230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.495230 (E_RNA) where: Base-Base interactions energy: -37.618 where: short stacking energy: -26.031 Base-Backbone interact. energy: 2.782 local terms energy: -69.659210 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: 3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -391.790181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.790181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.790181 (E_RNA) where: Base-Base interactions energy: -261.447 where: short stacking energy: -120.348 Base-Backbone interact. energy: -0.002 local terms energy: -130.341796 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -38.672 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: 84 Temperature: 0.950000 Total energy: -389.866628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.866628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.866628 (E_RNA) where: Base-Base interactions energy: -262.587 where: short stacking energy: -112.866 Base-Backbone interact. energy: -0.170 local terms energy: -127.110007 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.870 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: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -377.409928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.409928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.409928 (E_RNA) where: Base-Base interactions energy: -255.793 where: short stacking energy: -119.940 Base-Backbone interact. energy: -0.537 local terms energy: -121.079670 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -345.027507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.027507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.027507 (E_RNA) where: Base-Base interactions energy: -222.742 where: short stacking energy: -107.486 Base-Backbone interact. energy: 0.286 local terms energy: -122.570779 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -18.679 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: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -360.967987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.967987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.967987 (E_RNA) where: Base-Base interactions energy: -244.578 where: short stacking energy: -117.116 Base-Backbone interact. energy: -0.052 local terms energy: -116.338295 where: bonds (distance) C4'-P energy: -16.819 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -333.239230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.239230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.239230 (E_RNA) where: Base-Base interactions energy: -226.548 where: short stacking energy: -87.418 Base-Backbone interact. energy: -0.034 local terms energy: -106.656798 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -30.084 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: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -215.498401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.498401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.498401 (E_RNA) where: Base-Base interactions energy: -140.373 where: short stacking energy: -63.520 Base-Backbone interact. energy: -0.813 local terms energy: -74.312468 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -11.460 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: 84 Temperature: 1.250000 Total energy: -264.292688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.292688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.292688 (E_RNA) where: Base-Base interactions energy: -165.026 where: short stacking energy: -84.116 Base-Backbone interact. energy: -0.052 local terms energy: -99.214602 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -137.464879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.464879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.464879 (E_RNA) where: Base-Base interactions energy: -70.789 where: short stacking energy: -36.525 Base-Backbone interact. energy: -1.059 local terms energy: -65.616256 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -14.702 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -11.684 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: 10, replica: 10 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -118.913753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.913753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.913753 (E_RNA) where: Base-Base interactions energy: -60.601 where: short stacking energy: -32.207 Base-Backbone interact. energy: -0.423 local terms energy: -57.889997 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -9.804 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: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -391.880089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.880089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.880089 (E_RNA) where: Base-Base interactions energy: -266.825 where: short stacking energy: -118.866 Base-Backbone interact. energy: -0.480 local terms energy: -124.575125 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -16.904 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: 2, replica: 2 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -373.165242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.165242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.165242 (E_RNA) where: Base-Base interactions energy: -249.284 where: short stacking energy: -112.970 Base-Backbone interact. energy: -0.139 local terms energy: -123.741375 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -373.679165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.679165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.679165 (E_RNA) where: Base-Base interactions energy: -265.659 where: short stacking energy: -115.930 Base-Backbone interact. energy: -0.001 local terms energy: -108.019089 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -14.208 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -16.840 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: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -371.980805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.980805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.980805 (E_RNA) where: Base-Base interactions energy: -250.467 where: short stacking energy: -102.482 Base-Backbone interact. energy: -0.748 local terms energy: -120.765878 where: bonds (distance) C4'-P energy: -18.337 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -33.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -324.180354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.180354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.180354 (E_RNA) where: Base-Base interactions energy: -214.220 where: short stacking energy: -95.827 Base-Backbone interact. energy: -0.092 local terms energy: -109.867804 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -27.399 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: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -328.718843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.718843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.718843 (E_RNA) where: Base-Base interactions energy: -228.389 where: short stacking energy: -81.392 Base-Backbone interact. energy: 0.563 local terms energy: -100.892982 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -17.249 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -24.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -248.291587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.291587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.291587 (E_RNA) where: Base-Base interactions energy: -151.290 where: short stacking energy: -73.533 Base-Backbone interact. energy: -0.246 local terms energy: -96.756308 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -18.699 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: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -215.166099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.166099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.166099 (E_RNA) where: Base-Base interactions energy: -130.391 where: short stacking energy: -62.478 Base-Backbone interact. energy: 0.649 local terms energy: -85.424001 where: bonds (distance) C4'-P energy: -12.422 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -11.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -99.923230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.923230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.923230 (E_RNA) where: Base-Base interactions energy: -39.780 where: short stacking energy: -30.073 Base-Backbone interact. energy: -1.386 local terms energy: -58.758030 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -16.944 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -8.529 tors. eta vs tors. theta energy: 2.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -124.255507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.255507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.255507 (E_RNA) where: Base-Base interactions energy: -51.233 where: short stacking energy: -33.112 Base-Backbone interact. energy: -1.822 local terms energy: -71.201190 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -19.079 flat angles C4'-P-C4' energy: -9.887 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -386.200323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.200323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.200323 (E_RNA) where: Base-Base interactions energy: -265.517 where: short stacking energy: -116.675 Base-Backbone interact. energy: -0.447 local terms energy: -120.236728 where: bonds (distance) C4'-P energy: -18.416 bonds (distance) P-C4' energy: -18.322 flat angles C4'-P-C4' energy: -28.438 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -34.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -391.565770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.565770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.565770 (E_RNA) where: Base-Base interactions energy: -255.239 where: short stacking energy: -111.225 Base-Backbone interact. energy: -1.682 local terms energy: -134.644728 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -384.153194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.153194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.153194 (E_RNA) where: Base-Base interactions energy: -257.574 where: short stacking energy: -118.718 Base-Backbone interact. energy: -0.069 local terms energy: -126.509249 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -17.119 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: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -366.606922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.606922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.606922 (E_RNA) where: Base-Base interactions energy: -249.144 where: short stacking energy: -118.754 Base-Backbone interact. energy: -0.069 local terms energy: -117.393480 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -296.913597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.913597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.913597 (E_RNA) where: Base-Base interactions energy: -194.777 where: short stacking energy: -79.475 Base-Backbone interact. energy: -0.971 local terms energy: -101.165420 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -27.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -296.700876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.700876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.700876 (E_RNA) where: Base-Base interactions energy: -189.673 where: short stacking energy: -85.629 Base-Backbone interact. energy: -0.100 local terms energy: -106.928448 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -22.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -274.560593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.560593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.560593 (E_RNA) where: Base-Base interactions energy: -175.096 where: short stacking energy: -73.851 Base-Backbone interact. energy: -0.404 local terms energy: -99.060551 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -275.630339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.630339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.630339 (E_RNA) where: Base-Base interactions energy: -180.015 where: short stacking energy: -72.521 Base-Backbone interact. energy: -0.134 local terms energy: -95.481476 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -20.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -127.286464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.286464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.286464 (E_RNA) where: Base-Base interactions energy: -69.039 where: short stacking energy: -38.648 Base-Backbone interact. energy: 0.237 local terms energy: -58.484594 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -14.652 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: 2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -126.212417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.212417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.212417 (E_RNA) where: Base-Base interactions energy: -44.238 where: short stacking energy: -44.006 Base-Backbone interact. energy: 0.150 local terms energy: -82.123647 where: bonds (distance) C4'-P energy: -17.582 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -395.566456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.566456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.566456 (E_RNA) where: Base-Base interactions energy: -265.660 where: short stacking energy: -124.412 Base-Backbone interact. energy: -0.596 local terms energy: -129.310978 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -386.920065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.920065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.920065 (E_RNA) where: Base-Base interactions energy: -265.688 where: short stacking energy: -114.207 Base-Backbone interact. energy: -0.049 local terms energy: -121.182708 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -367.786529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.786529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.786529 (E_RNA) where: Base-Base interactions energy: -246.850 where: short stacking energy: -105.957 Base-Backbone interact. energy: -0.085 local terms energy: -120.852025 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -33.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -378.434520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.434520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.434520 (E_RNA) where: Base-Base interactions energy: -254.330 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.016 local terms energy: -124.087715 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -34.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -312.953352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.953352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.953352 (E_RNA) where: Base-Base interactions energy: -204.132 where: short stacking energy: -86.478 Base-Backbone interact. energy: 0.768 local terms energy: -109.590100 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -23.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -289.113923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.113923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.113923 (E_RNA) where: Base-Base interactions energy: -189.159 where: short stacking energy: -85.911 Base-Backbone interact. energy: -0.100 local terms energy: -99.854725 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -23.687 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -28.315 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: 6 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -262.254949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.254949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.254949 (E_RNA) where: Base-Base interactions energy: -169.929 where: short stacking energy: -73.752 Base-Backbone interact. energy: -0.024 local terms energy: -92.301926 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -20.142 flat angles P-C4'-P energy: -11.713 tors. eta vs tors. theta energy: -21.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -276.246509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.246509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.246509 (E_RNA) where: Base-Base interactions energy: -181.509 where: short stacking energy: -79.812 Base-Backbone interact. energy: -0.069 local terms energy: -94.668934 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -21.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -113.282944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.282944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.282944 (E_RNA) where: Base-Base interactions energy: -41.033 where: short stacking energy: -32.340 Base-Backbone interact. energy: 0.401 local terms energy: -72.651722 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -11.959 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: 10, replica: 10 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -114.483807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.483807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.483807 (E_RNA) where: Base-Base interactions energy: -43.232 where: short stacking energy: -39.284 Base-Backbone interact. energy: -0.294 local terms energy: -70.957287 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -17.802 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -5.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -398.428629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.428629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.428629 (E_RNA) where: Base-Base interactions energy: -265.732 where: short stacking energy: -114.577 Base-Backbone interact. energy: -3.132 local terms energy: -129.564340 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -36.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -385.227188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.227188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.227188 (E_RNA) where: Base-Base interactions energy: -258.522 where: short stacking energy: -116.291 Base-Backbone interact. energy: -0.254 local terms energy: -126.451486 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -23.120 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -369.005384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.005384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.005384 (E_RNA) where: Base-Base interactions energy: -255.843 where: short stacking energy: -106.735 Base-Backbone interact. energy: -0.653 local terms energy: -112.509232 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -363.246538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.246538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.246538 (E_RNA) where: Base-Base interactions energy: -249.102 where: short stacking energy: -111.645 Base-Backbone interact. energy: 0.249 local terms energy: -114.393481 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -11.783 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: 5, replica: 5 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -335.021008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.021008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.021008 (E_RNA) where: Base-Base interactions energy: -222.368 where: short stacking energy: -92.133 Base-Backbone interact. energy: -0.004 local terms energy: -112.648586 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -32.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -298.559932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.559932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.559932 (E_RNA) where: Base-Base interactions energy: -187.453 where: short stacking energy: -88.078 Base-Backbone interact. energy: -0.260 local terms energy: -110.846702 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -282.146034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.146034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.146034 (E_RNA) where: Base-Base interactions energy: -184.335 where: short stacking energy: -83.075 Base-Backbone interact. energy: 0.849 local terms energy: -98.660912 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -22.106 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: 6 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -257.966996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.966996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.966996 (E_RNA) where: Base-Base interactions energy: -171.606 where: short stacking energy: -73.980 Base-Backbone interact. energy: 0.100 local terms energy: -86.460915 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -20.444 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: 9, replica: 9 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -119.863756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.863756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.863756 (E_RNA) where: Base-Base interactions energy: -45.884 where: short stacking energy: -34.697 Base-Backbone interact. energy: -0.280 local terms energy: -73.699918 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: 3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -117.648843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.648843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.648843 (E_RNA) where: Base-Base interactions energy: -44.824 where: short stacking energy: -25.438 Base-Backbone interact. energy: -0.430 local terms energy: -72.394466 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: -0.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -388.559000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.559000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.559000 (E_RNA) where: Base-Base interactions energy: -262.435 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.018 local terms energy: -126.105576 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -35.105 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: 2, replica: 2 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -382.256728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.256728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.256728 (E_RNA) where: Base-Base interactions energy: -260.575 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.122 local terms energy: -121.559177 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -17.372 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -21.273 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: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -371.660386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.660386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.660386 (E_RNA) where: Base-Base interactions energy: -249.780 where: short stacking energy: -116.430 Base-Backbone interact. energy: 0.123 local terms energy: -122.003483 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -33.154 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: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -364.220305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.220305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.220305 (E_RNA) where: Base-Base interactions energy: -246.613 where: short stacking energy: -113.783 Base-Backbone interact. energy: -0.103 local terms energy: -117.504184 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -33.773 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: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -305.907991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.907991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.907991 (E_RNA) where: Base-Base interactions energy: -214.196 where: short stacking energy: -82.977 Base-Backbone interact. energy: -0.297 local terms energy: -91.415534 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -339.086330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.086330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.086330 (E_RNA) where: Base-Base interactions energy: -240.278 where: short stacking energy: -100.363 Base-Backbone interact. energy: -0.369 local terms energy: -98.439085 where: bonds (distance) C4'-P energy: -15.034 bonds (distance) P-C4' energy: -16.682 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -312.823253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.823253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.823253 (E_RNA) where: Base-Base interactions energy: -199.317 where: short stacking energy: -94.005 Base-Backbone interact. energy: -0.118 local terms energy: -113.388067 where: bonds (distance) C4'-P energy: -22.571 bonds (distance) P-C4' energy: -19.095 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -16.171 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -251.941850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.941850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.941850 (E_RNA) where: Base-Base interactions energy: -157.233 where: short stacking energy: -67.299 Base-Backbone interact. energy: -0.760 local terms energy: -93.949386 where: bonds (distance) C4'-P energy: -20.671 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -23.601 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -13.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -131.333124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.333124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.333124 (E_RNA) where: Base-Base interactions energy: -60.445 where: short stacking energy: -31.427 Base-Backbone interact. energy: -0.640 local terms energy: -70.247657 where: bonds (distance) C4'-P energy: -13.494 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -0.572 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: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -106.804040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.804040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.804040 (E_RNA) where: Base-Base interactions energy: -45.221 where: short stacking energy: -45.221 Base-Backbone interact. energy: -0.413 local terms energy: -61.170132 where: bonds (distance) C4'-P energy: -12.973 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -11.422 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: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -388.541732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.541732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.541732 (E_RNA) where: Base-Base interactions energy: -267.146 where: short stacking energy: -115.264 Base-Backbone interact. energy: -0.124 local terms energy: -121.270824 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -36.089 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: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -383.546109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.546109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.546109 (E_RNA) where: Base-Base interactions energy: -263.479 where: short stacking energy: -124.340 Base-Backbone interact. energy: -0.015 local terms energy: -120.051600 where: bonds (distance) C4'-P energy: -18.712 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -17.381 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: 3, replica: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -381.207962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.207962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.207962 (E_RNA) where: Base-Base interactions energy: -249.884 where: short stacking energy: -114.574 Base-Backbone interact. energy: -0.081 local terms energy: -131.242697 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -368.288872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.288872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.288872 (E_RNA) where: Base-Base interactions energy: -253.266 where: short stacking energy: -115.891 Base-Backbone interact. energy: -0.221 local terms energy: -114.801216 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -32.976 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: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -361.812271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.812271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.812271 (E_RNA) where: Base-Base interactions energy: -250.665 where: short stacking energy: -108.006 Base-Backbone interact. energy: -0.799 local terms energy: -110.348539 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -31.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -316.814652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.814652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.814652 (E_RNA) where: Base-Base interactions energy: -203.495 where: short stacking energy: -91.899 Base-Backbone interact. energy: -0.218 local terms energy: -113.102202 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -30.359 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: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -301.299372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.299372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.299372 (E_RNA) where: Base-Base interactions energy: -205.850 where: short stacking energy: -92.829 Base-Backbone interact. energy: -0.565 local terms energy: -94.884061 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: -26.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -234.180654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.180654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.180654 (E_RNA) where: Base-Base interactions energy: -136.895 where: short stacking energy: -65.785 Base-Backbone interact. energy: -1.834 local terms energy: -95.451862 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -19.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -130.352518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.352518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.352518 (E_RNA) where: Base-Base interactions energy: -44.403 where: short stacking energy: -34.524 Base-Backbone interact. energy: -0.402 local terms energy: -85.547921 where: bonds (distance) C4'-P energy: -19.701 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -8.453 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: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -106.855595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.855595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.855595 (E_RNA) where: Base-Base interactions energy: -32.304 where: short stacking energy: -27.639 Base-Backbone interact. energy: -1.338 local terms energy: -73.213460 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -14.308 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -0.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -390.261216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.261216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.261216 (E_RNA) where: Base-Base interactions energy: -264.234 where: short stacking energy: -119.056 Base-Backbone interact. energy: -0.001 local terms energy: -126.026196 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -14.900 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: 4 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -380.414142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.414142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.414142 (E_RNA) where: Base-Base interactions energy: -263.717 where: short stacking energy: -113.964 Base-Backbone interact. energy: -0.809 local terms energy: -115.889047 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -14.631 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: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -372.218316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.218316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.218316 (E_RNA) where: Base-Base interactions energy: -247.719 where: short stacking energy: -100.506 Base-Backbone interact. energy: -0.004 local terms energy: -124.495573 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -20.314 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: 7 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -364.737718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.737718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.737718 (E_RNA) where: Base-Base interactions energy: -245.743 where: short stacking energy: -109.649 Base-Backbone interact. energy: -0.304 local terms energy: -118.690732 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -29.794 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: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -365.943070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.943070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.943070 (E_RNA) where: Base-Base interactions energy: -247.940 where: short stacking energy: -109.481 Base-Backbone interact. energy: -0.042 local terms energy: -117.960915 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -348.465192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.465192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.465192 (E_RNA) where: Base-Base interactions energy: -238.403 where: short stacking energy: -103.604 Base-Backbone interact. energy: -0.381 local terms energy: -109.681208 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -302.288878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.288878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.288878 (E_RNA) where: Base-Base interactions energy: -197.660 where: short stacking energy: -82.365 Base-Backbone interact. energy: -0.655 local terms energy: -103.973959 where: bonds (distance) C4'-P energy: -18.912 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -25.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -189.561548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.561548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.561548 (E_RNA) where: Base-Base interactions energy: -104.689 where: short stacking energy: -45.597 Base-Backbone interact. energy: 0.162 local terms energy: -85.035196 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -9.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -119.427623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.427623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.427623 (E_RNA) where: Base-Base interactions energy: -59.631 where: short stacking energy: -35.406 Base-Backbone interact. energy: 0.180 local terms energy: -59.976029 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -15.724 flat angles P-C4'-P energy: -5.125 tors. eta vs tors. theta energy: -2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -123.025061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.025061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.025061 (E_RNA) where: Base-Base interactions energy: -48.958 where: short stacking energy: -29.480 Base-Backbone interact. energy: -1.284 local terms energy: -72.782442 where: bonds (distance) C4'-P energy: -24.585 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -14.907 flat angles P-C4'-P energy: -7.390 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: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -398.825286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.825286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.825286 (E_RNA) where: Base-Base interactions energy: -271.254 where: short stacking energy: -120.512 Base-Backbone interact. energy: -0.323 local terms energy: -127.248484 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -37.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -384.598576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.598576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.598576 (E_RNA) where: Base-Base interactions energy: -262.282 where: short stacking energy: -121.939 Base-Backbone interact. energy: -0.629 local terms energy: -121.686963 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -35.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -382.400015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.400015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.400015 (E_RNA) where: Base-Base interactions energy: -251.449 where: short stacking energy: -115.973 Base-Backbone interact. energy: -0.367 local terms energy: -130.584312 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -369.827626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.827626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.827626 (E_RNA) where: Base-Base interactions energy: -254.163 where: short stacking energy: -114.864 Base-Backbone interact. energy: 0.955 local terms energy: -116.619594 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -356.976944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.976944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.976944 (E_RNA) where: Base-Base interactions energy: -242.496 where: short stacking energy: -107.216 Base-Backbone interact. energy: -0.652 local terms energy: -113.828961 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -34.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -331.768970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.768970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.768970 (E_RNA) where: Base-Base interactions energy: -222.035 where: short stacking energy: -91.460 Base-Backbone interact. energy: -0.758 local terms energy: -108.975475 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -22.240 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -213.740459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.740459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.740459 (E_RNA) where: Base-Base interactions energy: -128.239 where: short stacking energy: -62.389 Base-Backbone interact. energy: -0.679 local terms energy: -84.821959 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -18.599 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -13.352 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -153.182281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.182281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.182281 (E_RNA) where: Base-Base interactions energy: -76.940 where: short stacking energy: -35.417 Base-Backbone interact. energy: -0.212 local terms energy: -76.030657 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -12.422 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: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -119.449721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.449721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.449721 (E_RNA) where: Base-Base interactions energy: -42.943 where: short stacking energy: -35.581 Base-Backbone interact. energy: -0.369 local terms energy: -76.137712 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -15.974 tors. eta vs tors. theta energy: -4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -107.674974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.674974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.674974 (E_RNA) where: Base-Base interactions energy: -42.962 where: short stacking energy: -38.869 Base-Backbone interact. energy: -0.227 local terms energy: -64.485824 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -6.654 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: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -392.546884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.546884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.546884 (E_RNA) where: Base-Base interactions energy: -260.556 where: short stacking energy: -116.659 Base-Backbone interact. energy: -0.218 local terms energy: -131.772491 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -35.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -390.527525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.527525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.527525 (E_RNA) where: Base-Base interactions energy: -265.109 where: short stacking energy: -126.071 Base-Backbone interact. energy: -0.010 local terms energy: -125.407705 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -27.264 flat angles P-C4'-P energy: -18.495 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: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -379.396699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.396699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.396699 (E_RNA) where: Base-Base interactions energy: -257.403 where: short stacking energy: -111.900 Base-Backbone interact. energy: -0.021 local terms energy: -121.972919 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -36.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -373.130573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.130573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.130573 (E_RNA) where: Base-Base interactions energy: -262.009 where: short stacking energy: -118.009 Base-Backbone interact. energy: -0.103 local terms energy: -111.019166 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -35.562 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: 93 Temperature: 1.100000 Total energy: -353.432211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.432211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.432211 (E_RNA) where: Base-Base interactions energy: -241.545 where: short stacking energy: -107.067 Base-Backbone interact. energy: -0.008 local terms energy: -111.879846 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -35.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -346.820426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.820426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.820426 (E_RNA) where: Base-Base interactions energy: -229.363 where: short stacking energy: -102.812 Base-Backbone interact. energy: -0.193 local terms energy: -117.264668 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -243.781668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.781668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.781668 (E_RNA) where: Base-Base interactions energy: -152.678 where: short stacking energy: -61.735 Base-Backbone interact. energy: -0.126 local terms energy: -90.977799 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -22.098 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -205.390483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.390483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.390483 (E_RNA) where: Base-Base interactions energy: -124.823 where: short stacking energy: -62.924 Base-Backbone interact. energy: -0.431 local terms energy: -80.136226 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -16.364 flat angles P-C4'-P energy: -17.729 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: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -113.547811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.547811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.547811 (E_RNA) where: Base-Base interactions energy: -43.658 where: short stacking energy: -35.968 Base-Backbone interact. energy: 3.017 local terms energy: -72.906842 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -18.638 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -13.498 tors. eta vs tors. theta energy: -0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -117.771092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.771092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.771092 (E_RNA) where: Base-Base interactions energy: -41.985 where: short stacking energy: -41.985 Base-Backbone interact. energy: -0.242 local terms energy: -75.544392 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -17.291 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -10.300 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: 1, replica: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -398.275828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.275828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.275828 (E_RNA) where: Base-Base interactions energy: -274.045 where: short stacking energy: -124.864 Base-Backbone interact. energy: -0.005 local terms energy: -124.225508 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -38.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -381.560660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.560660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.560660 (E_RNA) where: Base-Base interactions energy: -265.975 where: short stacking energy: -123.075 Base-Backbone interact. energy: -0.045 local terms energy: -115.539903 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -35.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -365.283413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.283413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.283413 (E_RNA) where: Base-Base interactions energy: -251.306 where: short stacking energy: -113.836 Base-Backbone interact. energy: -0.092 local terms energy: -113.885079 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -20.572 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -374.970930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.970930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.970930 (E_RNA) where: Base-Base interactions energy: -259.870 where: short stacking energy: -109.680 Base-Backbone interact. energy: -0.432 local terms energy: -114.669157 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -20.552 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -364.205783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.205783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.205783 (E_RNA) where: Base-Base interactions energy: -243.164 where: short stacking energy: -113.840 Base-Backbone interact. energy: -0.002 local terms energy: -121.039484 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -19.729 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: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -354.021508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.021508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.021508 (E_RNA) where: Base-Base interactions energy: -235.546 where: short stacking energy: -107.122 Base-Backbone interact. energy: -0.637 local terms energy: -117.839017 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -13.165 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -231.072555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.072555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.072555 (E_RNA) where: Base-Base interactions energy: -143.466 where: short stacking energy: -68.682 Base-Backbone interact. energy: -0.265 local terms energy: -87.341590 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -19.995 flat angles P-C4'-P energy: -8.021 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -221.652211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.652211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.652211 (E_RNA) where: Base-Base interactions energy: -137.912 where: short stacking energy: -59.514 Base-Backbone interact. energy: -0.197 local terms energy: -83.543668 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -19.353 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -10.585 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: 9, replica: 10 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -128.082383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.082383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.082383 (E_RNA) where: Base-Base interactions energy: -49.628 where: short stacking energy: -32.621 Base-Backbone interact. energy: 2.421 local terms energy: -80.875192 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -11.071 tors. eta vs tors. theta energy: -3.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -117.197519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.197519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.197519 (E_RNA) where: Base-Base interactions energy: -52.371 where: short stacking energy: -41.098 Base-Backbone interact. energy: -0.245 local terms energy: -64.581028 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -10.470 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -8.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -393.263493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.263493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.263493 (E_RNA) where: Base-Base interactions energy: -263.578 where: short stacking energy: -117.580 Base-Backbone interact. energy: -0.572 local terms energy: -129.113573 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -38.689 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: 4 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -384.757773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.757773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.757773 (E_RNA) where: Base-Base interactions energy: -260.269 where: short stacking energy: -113.200 Base-Backbone interact. energy: -0.098 local terms energy: -124.391070 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -16.895 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: 3, replica: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -381.932267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.932267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.932267 (E_RNA) where: Base-Base interactions energy: -253.650 where: short stacking energy: -109.681 Base-Backbone interact. energy: -1.048 local terms energy: -127.234146 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -368.715474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.715474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.715474 (E_RNA) where: Base-Base interactions energy: -257.388 where: short stacking energy: -114.053 Base-Backbone interact. energy: -0.186 local terms energy: -111.141819 where: bonds (distance) C4'-P energy: -16.470 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -33.599 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: 2 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -353.635236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.635236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.635236 (E_RNA) where: Base-Base interactions energy: -242.108 where: short stacking energy: -112.093 Base-Backbone interact. energy: -0.097 local terms energy: -111.430018 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -357.183590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.183590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.183590 (E_RNA) where: Base-Base interactions energy: -247.329 where: short stacking energy: -109.448 Base-Backbone interact. energy: -0.103 local terms energy: -109.752166 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -20.864 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -196.254966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.254966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.254966 (E_RNA) where: Base-Base interactions energy: -120.780 where: short stacking energy: -55.140 Base-Backbone interact. energy: -1.238 local terms energy: -74.237521 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -10.966 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: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -209.009158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.009158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.009158 (E_RNA) where: Base-Base interactions energy: -124.506 where: short stacking energy: -53.766 Base-Backbone interact. energy: -1.061 local terms energy: -83.441535 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -9.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -120.627553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.627553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.627553 (E_RNA) where: Base-Base interactions energy: -46.001 where: short stacking energy: -38.130 Base-Backbone interact. energy: -0.158 local terms energy: -74.467995 where: bonds (distance) C4'-P energy: -13.416 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -14.966 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -4.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -105.865821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.865821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.865821 (E_RNA) where: Base-Base interactions energy: -40.268 where: short stacking energy: -39.212 Base-Backbone interact. energy: -0.276 local terms energy: -65.321320 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -21.332 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: 1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -389.163942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.163942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.163942 (E_RNA) where: Base-Base interactions energy: -270.367 where: short stacking energy: -119.335 Base-Backbone interact. energy: -0.797 local terms energy: -118.000273 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -27.262 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -36.509 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: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -378.838239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.838239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.838239 (E_RNA) where: Base-Base interactions energy: -254.438 where: short stacking energy: -112.578 Base-Backbone interact. energy: -0.084 local terms energy: -124.316780 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -379.754562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.754562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.754562 (E_RNA) where: Base-Base interactions energy: -256.769 where: short stacking energy: -116.652 Base-Backbone interact. energy: -0.004 local terms energy: -122.981174 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -374.629149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.629149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.629149 (E_RNA) where: Base-Base interactions energy: -248.995 where: short stacking energy: -114.894 Base-Backbone interact. energy: -0.138 local terms energy: -125.495791 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -24.610 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -36.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -357.867534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.867534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.867534 (E_RNA) where: Base-Base interactions energy: -249.979 where: short stacking energy: -111.902 Base-Backbone interact. energy: -0.099 local terms energy: -107.790090 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -29.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -359.834062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.834062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.834062 (E_RNA) where: Base-Base interactions energy: -246.039 where: short stacking energy: -112.620 Base-Backbone interact. energy: -0.000 local terms energy: -113.794339 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -284.748941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.748941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.748941 (E_RNA) where: Base-Base interactions energy: -177.230 where: short stacking energy: -84.357 Base-Backbone interact. energy: -0.565 local terms energy: -106.953994 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -20.564 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: 6 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -205.974069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.974069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.974069 (E_RNA) where: Base-Base interactions energy: -127.356 where: short stacking energy: -47.214 Base-Backbone interact. energy: -0.745 local terms energy: -77.873001 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -14.910 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: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -113.262222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.262222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.262222 (E_RNA) where: Base-Base interactions energy: -50.109 where: short stacking energy: -22.765 Base-Backbone interact. energy: -0.212 local terms energy: -62.940611 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -13.638 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: 5.247 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: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -118.121292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.121292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.121292 (E_RNA) where: Base-Base interactions energy: -52.831 where: short stacking energy: -39.222 Base-Backbone interact. energy: -0.122 local terms energy: -65.167740 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: -5.433 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: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -383.577524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.577524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.577524 (E_RNA) where: Base-Base interactions energy: -253.184 where: short stacking energy: -116.879 Base-Backbone interact. energy: -0.402 local terms energy: -129.991558 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -19.679 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: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -390.931724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.931724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.931724 (E_RNA) where: Base-Base interactions energy: -266.070 where: short stacking energy: -115.228 Base-Backbone interact. energy: -0.006 local terms energy: -124.854939 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -33.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -377.593844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.593844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.593844 (E_RNA) where: Base-Base interactions energy: -256.006 where: short stacking energy: -115.285 Base-Backbone interact. energy: -0.182 local terms energy: -121.405661 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -35.605 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: 4, replica: 8 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -361.077429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.077429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.077429 (E_RNA) where: Base-Base interactions energy: -247.517 where: short stacking energy: -113.291 Base-Backbone interact. energy: 0.023 local terms energy: -113.583900 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -29.760 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: 5, replica: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -359.527991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.527991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.527991 (E_RNA) where: Base-Base interactions energy: -246.104 where: short stacking energy: -108.219 Base-Backbone interact. energy: -0.007 local terms energy: -113.416843 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -21.692 flat angles P-C4'-P energy: -15.884 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -357.440654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.440654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.440654 (E_RNA) where: Base-Base interactions energy: -244.271 where: short stacking energy: -109.794 Base-Backbone interact. energy: -0.903 local terms energy: -112.266805 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -269.295234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.295234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.295234 (E_RNA) where: Base-Base interactions energy: -181.910 where: short stacking energy: -86.080 Base-Backbone interact. energy: -0.304 local terms energy: -87.081657 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -8.977 flat angles P-C4'-P energy: -16.796 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: 8, replica: 6 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -221.167606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.167606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.167606 (E_RNA) where: Base-Base interactions energy: -131.410 where: short stacking energy: -56.218 Base-Backbone interact. energy: -0.275 local terms energy: -89.481956 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -13.178 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: 9, replica: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -121.979018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.979018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.979018 (E_RNA) where: Base-Base interactions energy: -43.929 where: short stacking energy: -42.865 Base-Backbone interact. energy: -0.098 local terms energy: -77.952750 where: bonds (distance) C4'-P energy: -13.445 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -141.474990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.474990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.474990 (E_RNA) where: Base-Base interactions energy: -67.421 where: short stacking energy: -40.818 Base-Backbone interact. energy: -0.282 local terms energy: -73.771126 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -13.848 flat angles P-C4'-P energy: -15.204 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: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -398.686881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.686881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.686881 (E_RNA) where: Base-Base interactions energy: -275.541 where: short stacking energy: -119.289 Base-Backbone interact. energy: -0.266 local terms energy: -122.879737 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -392.034369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.034369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.034369 (E_RNA) where: Base-Base interactions energy: -262.801 where: short stacking energy: -120.206 Base-Backbone interact. energy: -0.164 local terms energy: -129.069219 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -391.510010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.510010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.510010 (E_RNA) where: Base-Base interactions energy: -269.554 where: short stacking energy: -123.181 Base-Backbone interact. energy: -0.056 local terms energy: -121.900559 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -39.055 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: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -367.698494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.698494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.698494 (E_RNA) where: Base-Base interactions energy: -246.443 where: short stacking energy: -119.258 Base-Backbone interact. energy: -0.259 local terms energy: -120.996649 where: bonds (distance) C4'-P energy: -15.409 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -367.676373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.676373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.676373 (E_RNA) where: Base-Base interactions energy: -252.683 where: short stacking energy: -115.066 Base-Backbone interact. energy: -0.053 local terms energy: -114.939557 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -362.227415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.227415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.227415 (E_RNA) where: Base-Base interactions energy: -250.580 where: short stacking energy: -108.251 Base-Backbone interact. energy: -0.037 local terms energy: -111.609563 where: bonds (distance) C4'-P energy: -11.143 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -217.650279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.650279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.650279 (E_RNA) where: Base-Base interactions energy: -128.308 where: short stacking energy: -56.567 Base-Backbone interact. energy: -0.669 local terms energy: -88.672409 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -9.976 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: 8, replica: 5 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -217.046609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.046609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.046609 (E_RNA) where: Base-Base interactions energy: -132.492 where: short stacking energy: -55.541 Base-Backbone interact. energy: -1.061 local terms energy: -83.493444 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -113.029799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.029799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.029799 (E_RNA) where: Base-Base interactions energy: -56.645 where: short stacking energy: -34.095 Base-Backbone interact. energy: -0.660 local terms energy: -55.724264 where: bonds (distance) C4'-P energy: -17.690 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: 3.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -116.821602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.821602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.821602 (E_RNA) where: Base-Base interactions energy: -58.301 where: short stacking energy: -19.318 Base-Backbone interact. energy: 0.927 local terms energy: -59.447315 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -18.292 flat angles P-C4'-P energy: -6.515 tors. eta vs tors. theta energy: 8.794 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: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -394.544108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.544108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.544108 (E_RNA) where: Base-Base interactions energy: -264.502 where: short stacking energy: -116.136 Base-Backbone interact. energy: 0.113 local terms energy: -130.154926 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -34.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -389.377268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.377268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.377268 (E_RNA) where: Base-Base interactions energy: -258.598 where: short stacking energy: -114.204 Base-Backbone interact. energy: -0.027 local terms energy: -130.752304 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -18.483 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -381.495113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.495113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.495113 (E_RNA) where: Base-Base interactions energy: -260.896 where: short stacking energy: -117.379 Base-Backbone interact. energy: -0.731 local terms energy: -119.868567 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -383.496027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.496027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.496027 (E_RNA) where: Base-Base interactions energy: -269.520 where: short stacking energy: -121.002 Base-Backbone interact. energy: -0.005 local terms energy: -113.970896 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -17.772 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: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -355.802538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.802538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.802538 (E_RNA) where: Base-Base interactions energy: -235.073 where: short stacking energy: -98.080 Base-Backbone interact. energy: -0.415 local terms energy: -120.314681 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -32.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -353.324345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.324345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.324345 (E_RNA) where: Base-Base interactions energy: -242.571 where: short stacking energy: -109.032 Base-Backbone interact. energy: -0.623 local terms energy: -110.130871 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -30.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -240.353523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.353523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.353523 (E_RNA) where: Base-Base interactions energy: -153.784 where: short stacking energy: -57.926 Base-Backbone interact. energy: -1.351 local terms energy: -85.218221 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -10.550 tors. eta vs tors. theta energy: -15.176 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: 5 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -232.534681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.534681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.534681 (E_RNA) where: Base-Base interactions energy: -137.799 where: short stacking energy: -68.224 Base-Backbone interact. energy: -0.101 local terms energy: -94.635001 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -16.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -109.114605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.114605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.114605 (E_RNA) where: Base-Base interactions energy: -47.595 where: short stacking energy: -42.765 Base-Backbone interact. energy: -0.096 local terms energy: -61.422816 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -11.807 flat angles C4'-P-C4' energy: -16.530 flat angles P-C4'-P energy: -10.322 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -100.775090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.775090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.775090 (E_RNA) where: Base-Base interactions energy: -33.274 where: short stacking energy: -28.324 Base-Backbone interact. energy: -0.518 local terms energy: -66.982704 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -17.160 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -397.479442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.479442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.479442 (E_RNA) where: Base-Base interactions energy: -274.556 where: short stacking energy: -120.488 Base-Backbone interact. energy: -0.569 local terms energy: -122.354834 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -390.723178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.723178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.723178 (E_RNA) where: Base-Base interactions energy: -269.010 where: short stacking energy: -122.701 Base-Backbone interact. energy: -0.567 local terms energy: -121.145914 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -34.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -377.910296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.910296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.910296 (E_RNA) where: Base-Base interactions energy: -252.945 where: short stacking energy: -110.980 Base-Backbone interact. energy: -0.088 local terms energy: -124.877861 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -371.726021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.726021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.726021 (E_RNA) where: Base-Base interactions energy: -250.965 where: short stacking energy: -104.771 Base-Backbone interact. energy: -0.186 local terms energy: -120.575286 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -34.092 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: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -360.415480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.415480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.415480 (E_RNA) where: Base-Base interactions energy: -240.617 where: short stacking energy: -106.240 Base-Backbone interact. energy: -0.007 local terms energy: -119.791741 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -326.717290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.717290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.717290 (E_RNA) where: Base-Base interactions energy: -219.973 where: short stacking energy: -99.612 Base-Backbone interact. energy: -0.042 local terms energy: -106.702711 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -13.414 tors. eta vs tors. theta energy: -29.136 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: 100 Temperature: 1.200000 Total energy: -236.893521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.893521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.893521 (E_RNA) where: Base-Base interactions energy: -154.131 where: short stacking energy: -62.042 Base-Backbone interact. energy: -0.951 local terms energy: -81.811930 where: bonds (distance) C4'-P energy: -17.750 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -11.823 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -14.325 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: 5 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -220.432015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.432015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.432015 (E_RNA) where: Base-Base interactions energy: -136.887 where: short stacking energy: -65.987 Base-Backbone interact. energy: -0.259 local terms energy: -83.286230 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -8.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -103.007256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.007256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.007256 (E_RNA) where: Base-Base interactions energy: -35.672 where: short stacking energy: -31.378 Base-Backbone interact. energy: 1.299 local terms energy: -68.633947 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -12.823 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -114.912431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.912431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.912431 (E_RNA) where: Base-Base interactions energy: -47.515 where: short stacking energy: -35.636 Base-Backbone interact. energy: -0.204 local terms energy: -67.193452 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -11.701 flat angles P-C4'-P energy: -7.542 tors. eta vs tors. theta energy: -8.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -385.865883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.865883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.865883 (E_RNA) where: Base-Base interactions energy: -259.966 where: short stacking energy: -109.567 Base-Backbone interact. energy: -0.955 local terms energy: -124.944841 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -37.187 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: 2, replica: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -392.460683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.460683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.460683 (E_RNA) where: Base-Base interactions energy: -270.807 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.004 local terms energy: -121.649687 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -28.132 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -380.574230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.574230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.574230 (E_RNA) where: Base-Base interactions energy: -257.830 where: short stacking energy: -121.802 Base-Backbone interact. energy: -0.015 local terms energy: -122.728955 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -348.396269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.396269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.396269 (E_RNA) where: Base-Base interactions energy: -232.240 where: short stacking energy: -98.631 Base-Backbone interact. energy: -0.177 local terms energy: -115.979532 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -19.061 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -361.398982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.398982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.398982 (E_RNA) where: Base-Base interactions energy: -249.164 where: short stacking energy: -111.852 Base-Backbone interact. energy: -0.029 local terms energy: -112.205706 where: bonds (distance) C4'-P energy: -14.813 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -13.743 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: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -308.238911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.238911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.238911 (E_RNA) where: Base-Base interactions energy: -194.948 where: short stacking energy: -82.969 Base-Backbone interact. energy: -0.101 local terms energy: -113.189911 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -27.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -252.472706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.472706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.472706 (E_RNA) where: Base-Base interactions energy: -163.384 where: short stacking energy: -76.757 Base-Backbone interact. energy: -0.464 local terms energy: -88.624115 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -14.412 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -19.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -210.255652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.255652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.255652 (E_RNA) where: Base-Base interactions energy: -120.175 where: short stacking energy: -60.747 Base-Backbone interact. energy: 0.730 local terms energy: -90.810009 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -12.588 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: 101 Temperature: 1.300000 Total energy: -109.368652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.368652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.368652 (E_RNA) where: Base-Base interactions energy: -35.077 where: short stacking energy: -24.636 Base-Backbone interact. energy: -0.344 local terms energy: -73.947587 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -9.756 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: 0.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -105.368740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.368740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.368740 (E_RNA) where: Base-Base interactions energy: -37.091 where: short stacking energy: -16.617 Base-Backbone interact. energy: -0.257 local terms energy: -68.021066 where: bonds (distance) C4'-P energy: -18.274 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -17.147 flat angles P-C4'-P energy: -9.702 tors. eta vs tors. theta energy: 0.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -388.622390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.622390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.622390 (E_RNA) where: Base-Base interactions energy: -270.281 where: short stacking energy: -117.887 Base-Backbone interact. energy: -0.010 local terms energy: -118.330886 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -33.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -378.550888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.550888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.550888 (E_RNA) where: Base-Base interactions energy: -255.704 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.656 local terms energy: -122.190076 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -372.862980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.862980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.862980 (E_RNA) where: Base-Base interactions energy: -256.605 where: short stacking energy: -105.312 Base-Backbone interact. energy: -1.853 local terms energy: -114.404299 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -24.768 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -30.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -352.266514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.266514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.266514 (E_RNA) where: Base-Base interactions energy: -241.766 where: short stacking energy: -105.173 Base-Backbone interact. energy: -0.911 local terms energy: -109.590041 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -31.207 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: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -359.560472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.560472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.560472 (E_RNA) where: Base-Base interactions energy: -249.237 where: short stacking energy: -110.519 Base-Backbone interact. energy: 0.166 local terms energy: -110.489092 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -17.637 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -308.373660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.373660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.373660 (E_RNA) where: Base-Base interactions energy: -199.146 where: short stacking energy: -90.070 Base-Backbone interact. energy: -0.493 local terms energy: -108.735611 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -27.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -252.862017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.862017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.862017 (E_RNA) where: Base-Base interactions energy: -169.320 where: short stacking energy: -71.140 Base-Backbone interact. energy: -0.522 local terms energy: -83.019800 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -16.300 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -20.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -217.929480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.929480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.929480 (E_RNA) where: Base-Base interactions energy: -137.242 where: short stacking energy: -61.436 Base-Backbone interact. energy: -1.589 local terms energy: -79.098552 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -17.788 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -14.416 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: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -142.177218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.177218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.177218 (E_RNA) where: Base-Base interactions energy: -78.489 where: short stacking energy: -48.128 Base-Backbone interact. energy: -0.004 local terms energy: -63.684513 where: bonds (distance) C4'-P energy: -18.713 bonds (distance) P-C4' energy: -8.201 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -2.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -97.037971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.037971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.037971 (E_RNA) where: Base-Base interactions energy: -28.608 where: short stacking energy: -30.208 Base-Backbone interact. energy: 2.086 local terms energy: -70.516172 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -11.379 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -2.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -396.661866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.661866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.661866 (E_RNA) where: Base-Base interactions energy: -268.091 where: short stacking energy: -124.683 Base-Backbone interact. energy: -0.621 local terms energy: -127.949557 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -20.631 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: 2, replica: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -389.449103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.449103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.449103 (E_RNA) where: Base-Base interactions energy: -261.738 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.015 local terms energy: -127.696098 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -38.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -375.334015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.334015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.334015 (E_RNA) where: Base-Base interactions energy: -259.430 where: short stacking energy: -116.371 Base-Backbone interact. energy: -0.007 local terms energy: -115.896788 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -34.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -365.977196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.977196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.977196 (E_RNA) where: Base-Base interactions energy: -245.570 where: short stacking energy: -114.462 Base-Backbone interact. energy: -0.135 local terms energy: -120.271837 where: bonds (distance) C4'-P energy: -18.568 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -19.982 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: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -363.962912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.962912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.962912 (E_RNA) where: Base-Base interactions energy: -248.549 where: short stacking energy: -115.583 Base-Backbone interact. energy: -0.002 local terms energy: -115.411622 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -13.512 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: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -327.113019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.113019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.113019 (E_RNA) where: Base-Base interactions energy: -215.287 where: short stacking energy: -96.538 Base-Backbone interact. energy: -0.094 local terms energy: -111.732203 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -11.139 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -242.349681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.349681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.349681 (E_RNA) where: Base-Base interactions energy: -147.197 where: short stacking energy: -70.988 Base-Backbone interact. energy: -0.384 local terms energy: -94.769148 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -16.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -131.987488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.987488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.987488 (E_RNA) where: Base-Base interactions energy: -63.585 where: short stacking energy: -40.917 Base-Backbone interact. energy: -1.657 local terms energy: -66.746074 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -13.724 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: 1.088 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: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -202.693728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.693728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.693728 (E_RNA) where: Base-Base interactions energy: -127.950 where: short stacking energy: -61.216 Base-Backbone interact. energy: 1.575 local terms energy: -76.318574 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -15.658 flat angles P-C4'-P energy: -11.755 tors. eta vs tors. theta energy: -7.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -105.875598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.875598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.875598 (E_RNA) where: Base-Base interactions energy: -44.733 where: short stacking energy: -37.691 Base-Backbone interact. energy: -0.666 local terms energy: -60.476190 where: bonds (distance) C4'-P energy: -12.248 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -17.701 flat angles P-C4'-P energy: -11.535 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: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -391.329520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.329520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.329520 (E_RNA) where: Base-Base interactions energy: -264.125 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.008 local terms energy: -127.196712 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -383.962960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.962960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.962960 (E_RNA) where: Base-Base interactions energy: -257.346 where: short stacking energy: -109.309 Base-Backbone interact. energy: -0.000 local terms energy: -126.616177 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -22.247 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: 3, replica: 1 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -382.627964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.627964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.627964 (E_RNA) where: Base-Base interactions energy: -257.136 where: short stacking energy: -117.170 Base-Backbone interact. energy: -0.145 local terms energy: -125.346536 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -365.490077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.490077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.490077 (E_RNA) where: Base-Base interactions energy: -255.916 where: short stacking energy: -115.999 Base-Backbone interact. energy: -0.617 local terms energy: -108.956925 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -366.307897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.307897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.307897 (E_RNA) where: Base-Base interactions energy: -251.297 where: short stacking energy: -120.721 Base-Backbone interact. energy: -0.004 local terms energy: -115.007144 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -19.360 tors. eta vs tors. theta energy: -33.304 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: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -313.505652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.505652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.505652 (E_RNA) where: Base-Base interactions energy: -202.125 where: short stacking energy: -85.849 Base-Backbone interact. energy: -0.369 local terms energy: -111.011812 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -29.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -253.812464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.812464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.812464 (E_RNA) where: Base-Base interactions energy: -160.380 where: short stacking energy: -72.590 Base-Backbone interact. energy: -0.323 local terms energy: -93.108701 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -16.554 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: 8, replica: 9 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -117.264890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.264890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.264890 (E_RNA) where: Base-Base interactions energy: -45.440 where: short stacking energy: -20.767 Base-Backbone interact. energy: 1.149 local terms energy: -72.974091 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -24.422 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -230.990841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.990841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.990841 (E_RNA) where: Base-Base interactions energy: -148.076 where: short stacking energy: -62.581 Base-Backbone interact. energy: -0.727 local terms energy: -82.187232 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -11.824 tors. eta vs tors. theta energy: -20.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -116.263072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.263072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.263072 (E_RNA) where: Base-Base interactions energy: -40.638 where: short stacking energy: -28.423 Base-Backbone interact. energy: 2.008 local terms energy: -77.632950 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -12.676 tors. eta vs tors. theta energy: -3.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -396.757995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.757995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.757995 (E_RNA) where: Base-Base interactions energy: -271.169 where: short stacking energy: -124.753 Base-Backbone interact. energy: -0.343 local terms energy: -125.246146 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -18.338 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: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -380.165450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.165450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.165450 (E_RNA) where: Base-Base interactions energy: -254.685 where: short stacking energy: -116.896 Base-Backbone interact. energy: -0.008 local terms energy: -125.471797 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -17.355 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -35.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -388.973440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.973440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.973440 (E_RNA) where: Base-Base interactions energy: -270.804 where: short stacking energy: -119.838 Base-Backbone interact. energy: -0.423 local terms energy: -117.746044 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -36.628 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: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -365.212986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.212986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.212986 (E_RNA) where: Base-Base interactions energy: -247.983 where: short stacking energy: -103.318 Base-Backbone interact. energy: -0.006 local terms energy: -117.223539 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -29.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -355.006076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.006076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.006076 (E_RNA) where: Base-Base interactions energy: -247.155 where: short stacking energy: -108.144 Base-Backbone interact. energy: -0.060 local terms energy: -107.790806 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: -31.492 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: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -318.914927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.914927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.914927 (E_RNA) where: Base-Base interactions energy: -208.882 where: short stacking energy: -92.817 Base-Backbone interact. energy: -0.213 local terms energy: -109.819928 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -26.430 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: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -247.531079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.531079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.531079 (E_RNA) where: Base-Base interactions energy: -153.847 where: short stacking energy: -72.486 Base-Backbone interact. energy: -0.346 local terms energy: -93.338521 where: bonds (distance) C4'-P energy: -15.279 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -9.002 tors. eta vs tors. theta energy: -21.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -227.618490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.618490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.618490 (E_RNA) where: Base-Base interactions energy: -142.118 where: short stacking energy: -70.252 Base-Backbone interact. energy: -2.279 local terms energy: -83.220987 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -17.715 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -8.973 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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -118.142408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.142408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.142408 (E_RNA) where: Base-Base interactions energy: -38.967 where: short stacking energy: -27.850 Base-Backbone interact. energy: -0.429 local terms energy: -78.746054 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -16.802 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -2.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -105.870919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.870919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.870919 (E_RNA) where: Base-Base interactions energy: -41.820 where: short stacking energy: -39.233 Base-Backbone interact. energy: 0.188 local terms energy: -64.238511 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -9.660 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -382.246921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.246921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.246921 (E_RNA) where: Base-Base interactions energy: -260.067 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.002 local terms energy: -122.178368 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -386.660002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.660002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.660002 (E_RNA) where: Base-Base interactions energy: -260.571 where: short stacking energy: -119.940 Base-Backbone interact. energy: -0.209 local terms energy: -125.879810 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -371.722604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.722604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.722604 (E_RNA) where: Base-Base interactions energy: -250.537 where: short stacking energy: -112.511 Base-Backbone interact. energy: -0.051 local terms energy: -121.135456 where: bonds (distance) C4'-P energy: -24.160 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -16.940 tors. eta vs tors. theta energy: -32.482 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: 4, replica: 3 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -372.332691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.332691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.332691 (E_RNA) where: Base-Base interactions energy: -252.923 where: short stacking energy: -116.475 Base-Backbone interact. energy: -0.544 local terms energy: -118.865550 where: bonds (distance) C4'-P energy: -13.324 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -361.890491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.890491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.890491 (E_RNA) where: Base-Base interactions energy: -246.498 where: short stacking energy: -105.550 Base-Backbone interact. energy: -0.508 local terms energy: -114.883945 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -13.682 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: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -312.300897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.300897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.300897 (E_RNA) where: Base-Base interactions energy: -200.108 where: short stacking energy: -90.576 Base-Backbone interact. energy: -0.117 local terms energy: -112.075919 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -11.408 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: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -230.707596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.707596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.707596 (E_RNA) where: Base-Base interactions energy: -133.656 where: short stacking energy: -69.482 Base-Backbone interact. energy: -1.687 local terms energy: -95.364395 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -15.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -213.507640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.507640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.507640 (E_RNA) where: Base-Base interactions energy: -134.019 where: short stacking energy: -56.616 Base-Backbone interact. energy: -0.082 local terms energy: -79.406043 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -17.849 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -13.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -114.029993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.029993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.029993 (E_RNA) where: Base-Base interactions energy: -43.566 where: short stacking energy: -40.146 Base-Backbone interact. energy: -0.813 local terms energy: -69.650835 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -16.326 flat angles C4'-P-C4' energy: -14.838 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: -1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -101.722986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.722986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.722986 (E_RNA) where: Base-Base interactions energy: -35.154 where: short stacking energy: -26.304 Base-Backbone interact. energy: -0.391 local terms energy: -66.178140 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -12.875 flat angles P-C4'-P energy: -5.003 tors. eta vs tors. theta energy: 0.163 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: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -395.625225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.625225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.625225 (E_RNA) where: Base-Base interactions energy: -267.168 where: short stacking energy: -122.112 Base-Backbone interact. energy: -0.018 local terms energy: -128.439739 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -382.058633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.058633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.058633 (E_RNA) where: Base-Base interactions energy: -261.554 where: short stacking energy: -125.348 Base-Backbone interact. energy: -0.239 local terms energy: -120.264976 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -381.112053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.112053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.112053 (E_RNA) where: Base-Base interactions energy: -263.632 where: short stacking energy: -123.116 Base-Backbone interact. energy: -0.002 local terms energy: -117.478460 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -365.676367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.676367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.676367 (E_RNA) where: Base-Base interactions energy: -251.906 where: short stacking energy: -113.138 Base-Backbone interact. energy: -2.698 local terms energy: -111.072563 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -361.949487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.949487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.949487 (E_RNA) where: Base-Base interactions energy: -247.953 where: short stacking energy: -106.180 Base-Backbone interact. energy: -0.088 local terms energy: -113.908358 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -20.179 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -316.838560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.838560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.838560 (E_RNA) where: Base-Base interactions energy: -205.397 where: short stacking energy: -85.271 Base-Backbone interact. energy: -0.784 local terms energy: -110.657377 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -19.588 flat angles C4'-P-C4' energy: -20.474 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -219.586463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.586463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.586463 (E_RNA) where: Base-Base interactions energy: -119.977 where: short stacking energy: -70.133 Base-Backbone interact. energy: -0.365 local terms energy: -99.244013 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -16.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -241.161240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.161240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.161240 (E_RNA) where: Base-Base interactions energy: -155.263 where: short stacking energy: -71.768 Base-Backbone interact. energy: -1.248 local terms energy: -84.650464 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -12.959 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -10.561 tors. eta vs tors. theta energy: -12.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -108.017591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.017591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.017591 (E_RNA) where: Base-Base interactions energy: -37.888 where: short stacking energy: -37.752 Base-Backbone interact. energy: -0.465 local terms energy: -69.664799 where: bonds (distance) C4'-P energy: -16.407 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -121.728981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.728981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.728981 (E_RNA) where: Base-Base interactions energy: -53.571 where: short stacking energy: -44.558 Base-Backbone interact. energy: -0.054 local terms energy: -68.103831 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -16.350 flat angles C4'-P-C4' energy: -10.917 flat angles P-C4'-P energy: -15.719 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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -387.295018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.295018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.295018 (E_RNA) where: Base-Base interactions energy: -260.445 where: short stacking energy: -121.597 Base-Backbone interact. energy: -0.002 local terms energy: -126.847432 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -385.581905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.581905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.581905 (E_RNA) where: Base-Base interactions energy: -257.782 where: short stacking energy: -118.006 Base-Backbone interact. energy: -0.487 local terms energy: -127.312935 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -35.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -388.195742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.195742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.195742 (E_RNA) where: Base-Base interactions energy: -267.456 where: short stacking energy: -114.447 Base-Backbone interact. energy: -0.059 local terms energy: -120.680925 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -370.148825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.148825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.148825 (E_RNA) where: Base-Base interactions energy: -256.817 where: short stacking energy: -107.966 Base-Backbone interact. energy: -0.659 local terms energy: -112.672658 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -32.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -377.275063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.275063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.275063 (E_RNA) where: Base-Base interactions energy: -254.929 where: short stacking energy: -117.834 Base-Backbone interact. energy: -0.005 local terms energy: -122.340940 where: bonds (distance) C4'-P energy: -23.624 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -38.600 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: 6, replica: 2 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -329.546940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.546940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.546940 (E_RNA) where: Base-Base interactions energy: -224.803 where: short stacking energy: -103.086 Base-Backbone interact. energy: -0.073 local terms energy: -104.670632 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -17.917 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -29.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -278.046468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.046468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.046468 (E_RNA) where: Base-Base interactions energy: -178.170 where: short stacking energy: -84.936 Base-Backbone interact. energy: -0.152 local terms energy: -99.723670 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -17.374 tors. eta vs tors. theta energy: -24.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -268.209794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.209794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.209794 (E_RNA) where: Base-Base interactions energy: -176.922 where: short stacking energy: -72.481 Base-Backbone interact. energy: -1.131 local terms energy: -90.156350 where: bonds (distance) C4'-P energy: -20.979 bonds (distance) P-C4' energy: -18.521 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -14.352 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: 10 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -115.999488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.999488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.999488 (E_RNA) where: Base-Base interactions energy: -37.092 where: short stacking energy: -23.883 Base-Backbone interact. energy: -0.092 local terms energy: -78.814851 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -9.824 tors. eta vs tors. theta energy: -1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -111.720977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.720977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.720977 (E_RNA) where: Base-Base interactions energy: -41.319 where: short stacking energy: -35.150 Base-Backbone interact. energy: -0.493 local terms energy: -69.908668 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -16.356 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -2.903 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -398.328854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.328854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.328854 (E_RNA) where: Base-Base interactions energy: -269.612 where: short stacking energy: -126.375 Base-Backbone interact. energy: -0.003 local terms energy: -128.714467 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -390.276963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.276963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.276963 (E_RNA) where: Base-Base interactions energy: -260.664 where: short stacking energy: -119.529 Base-Backbone interact. energy: -0.366 local terms energy: -129.246867 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -36.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -378.552178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.552178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.552178 (E_RNA) where: Base-Base interactions energy: -262.862 where: short stacking energy: -117.987 Base-Backbone interact. energy: -0.239 local terms energy: -115.451490 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -21.779 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -366.681089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.681089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.681089 (E_RNA) where: Base-Base interactions energy: -252.004 where: short stacking energy: -114.155 Base-Backbone interact. energy: -0.002 local terms energy: -114.674362 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -365.808256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.808256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.808256 (E_RNA) where: Base-Base interactions energy: -245.423 where: short stacking energy: -113.409 Base-Backbone interact. energy: -0.089 local terms energy: -120.296409 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -13.377 tors. eta vs tors. theta energy: -32.378 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: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -353.298243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.298243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.298243 (E_RNA) where: Base-Base interactions energy: -243.784 where: short stacking energy: -105.371 Base-Backbone interact. energy: -0.296 local terms energy: -109.218609 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -23.691 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -8.457 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -297.299761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.299761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.299761 (E_RNA) where: Base-Base interactions energy: -199.901 where: short stacking energy: -99.108 Base-Backbone interact. energy: -0.158 local terms energy: -97.240194 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -30.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -293.253435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.253435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.253435 (E_RNA) where: Base-Base interactions energy: -191.697 where: short stacking energy: -77.480 Base-Backbone interact. energy: 0.169 local terms energy: -101.726145 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -24.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -118.862843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.862843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.862843 (E_RNA) where: Base-Base interactions energy: -45.476 where: short stacking energy: -43.808 Base-Backbone interact. energy: -0.798 local terms energy: -72.588288 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -12.465 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -4.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -104.585797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.585797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.585797 (E_RNA) where: Base-Base interactions energy: -39.462 where: short stacking energy: -23.139 Base-Backbone interact. energy: 0.075 local terms energy: -65.198667 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -7.759 tors. eta vs tors. theta energy: 1.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -382.830699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.830699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.830699 (E_RNA) where: Base-Base interactions energy: -257.181 where: short stacking energy: -110.125 Base-Backbone interact. energy: -0.004 local terms energy: -125.645849 where: bonds (distance) C4'-P energy: -22.235 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -35.336 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -392.885045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.885045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.885045 (E_RNA) where: Base-Base interactions energy: -266.119 where: short stacking energy: -119.757 Base-Backbone interact. energy: -0.807 local terms energy: -125.958405 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -380.786091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.786091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.786091 (E_RNA) where: Base-Base interactions energy: -260.356 where: short stacking energy: -116.489 Base-Backbone interact. energy: -0.004 local terms energy: -120.425972 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -34.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -368.766397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.766397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.766397 (E_RNA) where: Base-Base interactions energy: -256.951 where: short stacking energy: -114.976 Base-Backbone interact. energy: -0.900 local terms energy: -110.915453 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -17.373 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -34.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -369.398538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.398538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.398538 (E_RNA) where: Base-Base interactions energy: -243.682 where: short stacking energy: -110.186 Base-Backbone interact. energy: -0.007 local terms energy: -125.709683 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -24.183 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -35.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -347.485723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.485723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.485723 (E_RNA) where: Base-Base interactions energy: -230.048 where: short stacking energy: -102.823 Base-Backbone interact. energy: -0.469 local terms energy: -116.968207 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -17.515 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: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -274.466727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.466727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.466727 (E_RNA) where: Base-Base interactions energy: -183.668 where: short stacking energy: -87.764 Base-Backbone interact. energy: -0.011 local terms energy: -90.787652 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -23.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -291.302049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.302049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.302049 (E_RNA) where: Base-Base interactions energy: -192.427 where: short stacking energy: -76.314 Base-Backbone interact. energy: -0.516 local terms energy: -98.358922 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -18.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -120.030021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.030021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.030021 (E_RNA) where: Base-Base interactions energy: -40.756 where: short stacking energy: -40.756 Base-Backbone interact. energy: -0.206 local terms energy: -79.067728 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -12.356 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -10.559 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: 10 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -116.324148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.324148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.324148 (E_RNA) where: Base-Base interactions energy: -53.946 where: short stacking energy: -36.609 Base-Backbone interact. energy: -0.916 local terms energy: -61.461775 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -14.462 flat angles P-C4'-P energy: -6.333 tors. eta vs tors. theta energy: -1.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -396.152980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.152980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.152980 (E_RNA) where: Base-Base interactions energy: -266.541 where: short stacking energy: -116.667 Base-Backbone interact. energy: -0.280 local terms energy: -129.331594 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -26.523 flat angles P-C4'-P energy: -17.797 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: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -388.590439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.590439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.590439 (E_RNA) where: Base-Base interactions energy: -268.855 where: short stacking energy: -116.427 Base-Backbone interact. energy: -0.190 local terms energy: -119.545882 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -379.085029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.085029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.085029 (E_RNA) where: Base-Base interactions energy: -249.539 where: short stacking energy: -109.021 Base-Backbone interact. energy: -0.389 local terms energy: -129.157024 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -15.831 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: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -357.316557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.316557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.316557 (E_RNA) where: Base-Base interactions energy: -243.477 where: short stacking energy: -102.476 Base-Backbone interact. energy: -0.935 local terms energy: -112.904088 where: bonds (distance) C4'-P energy: -19.844 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -15.326 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -361.935478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.935478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.935478 (E_RNA) where: Base-Base interactions energy: -246.153 where: short stacking energy: -106.226 Base-Backbone interact. energy: -0.007 local terms energy: -115.775398 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -30.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -347.978875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.978875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.978875 (E_RNA) where: Base-Base interactions energy: -234.769 where: short stacking energy: -103.335 Base-Backbone interact. energy: -0.003 local terms energy: -113.207114 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -18.205 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -30.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -285.659389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.659389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.659389 (E_RNA) where: Base-Base interactions energy: -191.932 where: short stacking energy: -74.892 Base-Backbone interact. energy: -0.147 local terms energy: -93.581317 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -16.755 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -300.146594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.146594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.146594 (E_RNA) where: Base-Base interactions energy: -207.018 where: short stacking energy: -94.609 Base-Backbone interact. energy: -0.014 local terms energy: -93.114166 where: bonds (distance) C4'-P energy: -15.731 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -8.364 tors. eta vs tors. theta energy: -26.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -130.440179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.440179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.440179 (E_RNA) where: Base-Base interactions energy: -53.612 where: short stacking energy: -28.714 Base-Backbone interact. energy: 1.099 local terms energy: -77.927437 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -11.317 tors. eta vs tors. theta energy: -6.474 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: 10, replica: 10 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -110.518018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.518018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.518018 (E_RNA) where: Base-Base interactions energy: -43.667 where: short stacking energy: -39.772 Base-Backbone interact. energy: -1.336 local terms energy: -65.515231 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -7.259 tors. eta vs tors. theta energy: 0.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -384.896276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.896276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.896276 (E_RNA) where: Base-Base interactions energy: -265.851 where: short stacking energy: -124.047 Base-Backbone interact. energy: -0.021 local terms energy: -119.024469 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -34.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -390.641270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.641270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.641270 (E_RNA) where: Base-Base interactions energy: -255.351 where: short stacking energy: -117.023 Base-Backbone interact. energy: -0.436 local terms energy: -134.855118 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -376.717362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.717362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.717362 (E_RNA) where: Base-Base interactions energy: -256.387 where: short stacking energy: -110.904 Base-Backbone interact. energy: -1.194 local terms energy: -119.136524 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -35.472 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: 112 Temperature: 1.050000 Total energy: -355.836903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.836903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.836903 (E_RNA) where: Base-Base interactions energy: -244.939 where: short stacking energy: -102.285 Base-Backbone interact. energy: -0.018 local terms energy: -110.880591 where: bonds (distance) C4'-P energy: -14.489 bonds (distance) P-C4' energy: -21.991 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.844 tors. eta vs tors. theta energy: -31.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -368.091379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.091379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.091379 (E_RNA) where: Base-Base interactions energy: -251.421 where: short stacking energy: -110.077 Base-Backbone interact. energy: -0.756 local terms energy: -115.915083 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -15.037 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: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -347.233273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.233273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.233273 (E_RNA) where: Base-Base interactions energy: -246.221 where: short stacking energy: -107.202 Base-Backbone interact. energy: 0.535 local terms energy: -101.547278 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -311.561364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.561364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.561364 (E_RNA) where: Base-Base interactions energy: -209.591 where: short stacking energy: -88.752 Base-Backbone interact. energy: 0.158 local terms energy: -102.128042 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -14.551 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: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -281.042805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.042805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.042805 (E_RNA) where: Base-Base interactions energy: -184.589 where: short stacking energy: -80.380 Base-Backbone interact. energy: -0.345 local terms energy: -96.108261 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -16.623 flat angles P-C4'-P energy: -11.520 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: 9, replica: 10 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -121.382039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.382039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.382039 (E_RNA) where: Base-Base interactions energy: -44.142 where: short stacking energy: -37.766 Base-Backbone interact. energy: -0.064 local terms energy: -77.176201 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -4.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -117.298603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.298603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.298603 (E_RNA) where: Base-Base interactions energy: -38.536 where: short stacking energy: -38.536 Base-Backbone interact. energy: -0.073 local terms energy: -78.689190 where: bonds (distance) C4'-P energy: -12.092 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -16.980 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -8.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -383.099670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.099670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.099670 (E_RNA) where: Base-Base interactions energy: -255.846 where: short stacking energy: -109.195 Base-Backbone interact. energy: -0.041 local terms energy: -127.212525 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: -35.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -384.297012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.297012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.297012 (E_RNA) where: Base-Base interactions energy: -261.567 where: short stacking energy: -118.800 Base-Backbone interact. energy: -0.340 local terms energy: -122.390380 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -20.525 tors. eta vs tors. theta energy: -37.721 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: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -369.887336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.887336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.887336 (E_RNA) where: Base-Base interactions energy: -252.932 where: short stacking energy: -116.091 Base-Backbone interact. energy: -0.072 local terms energy: -116.883464 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -16.127 tors. eta vs tors. theta energy: -35.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -374.457433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.457433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.457433 (E_RNA) where: Base-Base interactions energy: -248.635 where: short stacking energy: -115.616 Base-Backbone interact. energy: -0.621 local terms energy: -125.201783 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -364.177960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.177960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.177960 (E_RNA) where: Base-Base interactions energy: -250.672 where: short stacking energy: -110.278 Base-Backbone interact. energy: 0.048 local terms energy: -113.554005 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -36.827 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -354.415034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.415034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.415034 (E_RNA) where: Base-Base interactions energy: -241.779 where: short stacking energy: -103.772 Base-Backbone interact. energy: -0.149 local terms energy: -112.486886 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -18.364 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -317.746133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.746133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.746133 (E_RNA) where: Base-Base interactions energy: -218.705 where: short stacking energy: -92.652 Base-Backbone interact. energy: -0.227 local terms energy: -98.813380 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -23.154 flat angles P-C4'-P energy: -14.049 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: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -225.742106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.742106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.742106 (E_RNA) where: Base-Base interactions energy: -137.826 where: short stacking energy: -74.704 Base-Backbone interact. energy: -0.290 local terms energy: -87.626169 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -18.796 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -14.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -111.370046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.370046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.370046 (E_RNA) where: Base-Base interactions energy: -36.696 where: short stacking energy: -32.485 Base-Backbone interact. energy: -0.352 local terms energy: -74.321942 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -11.356 flat angles P-C4'-P energy: -11.786 tors. eta vs tors. theta energy: -6.594 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: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -110.749875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.749875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.749875 (E_RNA) where: Base-Base interactions energy: -48.793 where: short stacking energy: -35.048 Base-Backbone interact. energy: -0.181 local terms energy: -61.776067 where: bonds (distance) C4'-P energy: -7.202 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -0.410 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: 1, replica: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -390.144536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.144536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.144536 (E_RNA) where: Base-Base interactions energy: -263.975 where: short stacking energy: -116.520 Base-Backbone interact. energy: -0.001 local terms energy: -126.168814 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -28.026 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -36.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -390.559626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.559626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.559626 (E_RNA) where: Base-Base interactions energy: -267.857 where: short stacking energy: -121.322 Base-Backbone interact. energy: -0.282 local terms energy: -122.420230 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -36.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -388.285142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.285142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.285142 (E_RNA) where: Base-Base interactions energy: -266.024 where: short stacking energy: -120.522 Base-Backbone interact. energy: -0.455 local terms energy: -121.807008 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -15.065 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: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -370.343599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.343599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.343599 (E_RNA) where: Base-Base interactions energy: -255.408 where: short stacking energy: -116.389 Base-Backbone interact. energy: -0.041 local terms energy: -114.894268 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -16.965 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: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -349.003123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.003123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.003123 (E_RNA) where: Base-Base interactions energy: -237.869 where: short stacking energy: -102.509 Base-Backbone interact. energy: -0.098 local terms energy: -111.036032 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -33.161 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: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -339.335627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.335627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.335627 (E_RNA) where: Base-Base interactions energy: -226.791 where: short stacking energy: -91.170 Base-Backbone interact. energy: -0.353 local terms energy: -112.191728 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -313.748292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.748292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.748292 (E_RNA) where: Base-Base interactions energy: -217.483 where: short stacking energy: -88.201 Base-Backbone interact. energy: -0.018 local terms energy: -96.247550 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -19.920 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -20.985 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -210.654168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.654168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.654168 (E_RNA) where: Base-Base interactions energy: -123.730 where: short stacking energy: -61.614 Base-Backbone interact. energy: 0.901 local terms energy: -87.825585 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -11.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -125.385433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.385433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.385433 (E_RNA) where: Base-Base interactions energy: -49.462 where: short stacking energy: -36.464 Base-Backbone interact. energy: 1.031 local terms energy: -76.955087 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -18.035 flat angles P-C4'-P energy: -11.813 tors. eta vs tors. theta energy: -3.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -123.735340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.735340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.735340 (E_RNA) where: Base-Base interactions energy: -44.213 where: short stacking energy: -43.075 Base-Backbone interact. energy: 0.160 local terms energy: -79.682512 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -10.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -392.095112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.095112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.095112 (E_RNA) where: Base-Base interactions energy: -264.032 where: short stacking energy: -118.615 Base-Backbone interact. energy: -0.168 local terms energy: -127.894707 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -392.359210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.359210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.359210 (E_RNA) where: Base-Base interactions energy: -266.644 where: short stacking energy: -119.974 Base-Backbone interact. energy: -0.823 local terms energy: -124.891359 where: bonds (distance) C4'-P energy: -20.805 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -18.775 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: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -372.407447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.407447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.407447 (E_RNA) where: Base-Base interactions energy: -242.480 where: short stacking energy: -103.513 Base-Backbone interact. energy: -0.003 local terms energy: -129.925428 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -25.795 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -373.660970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.660970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.660970 (E_RNA) where: Base-Base interactions energy: -255.120 where: short stacking energy: -118.221 Base-Backbone interact. energy: -0.397 local terms energy: -118.143881 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -351.223313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.223313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.223313 (E_RNA) where: Base-Base interactions energy: -240.849 where: short stacking energy: -100.242 Base-Backbone interact. energy: -0.031 local terms energy: -110.342684 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -31.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -354.511620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.511620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.511620 (E_RNA) where: Base-Base interactions energy: -245.561 where: short stacking energy: -102.777 Base-Backbone interact. energy: 0.198 local terms energy: -109.147756 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -21.625 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -15.921 tors. eta vs tors. theta energy: -30.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -282.331100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.331100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.331100 (E_RNA) where: Base-Base interactions energy: -193.708 where: short stacking energy: -71.669 Base-Backbone interact. energy: -0.489 local terms energy: -88.134026 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -19.779 flat angles P-C4'-P energy: -8.248 tors. eta vs tors. theta energy: -14.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -215.418000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.418000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.418000 (E_RNA) where: Base-Base interactions energy: -128.312 where: short stacking energy: -60.914 Base-Backbone interact. energy: -0.301 local terms energy: -86.804693 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -18.493 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -11.698 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: 9, replica: 9 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -103.759609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.759609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.759609 (E_RNA) where: Base-Base interactions energy: -36.937 where: short stacking energy: -36.683 Base-Backbone interact. energy: -0.414 local terms energy: -66.409216 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -7.126 tors. eta vs tors. theta energy: -1.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -109.672449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.672449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.672449 (E_RNA) where: Base-Base interactions energy: -40.198 where: short stacking energy: -30.614 Base-Backbone interact. energy: -0.095 local terms energy: -69.380194 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -9.260 tors. eta vs tors. theta energy: -2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -391.379153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.379153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.379153 (E_RNA) where: Base-Base interactions energy: -264.968 where: short stacking energy: -116.908 Base-Backbone interact. energy: -0.055 local terms energy: -126.355750 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -394.469325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.469325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.469325 (E_RNA) where: Base-Base interactions energy: -260.943 where: short stacking energy: -121.583 Base-Backbone interact. energy: -0.044 local terms energy: -133.482319 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -37.579 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -377.735470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.735470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.735470 (E_RNA) where: Base-Base interactions energy: -256.572 where: short stacking energy: -109.507 Base-Backbone interact. energy: -0.003 local terms energy: -121.160603 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -19.087 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: 1 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -364.558158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.558158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.558158 (E_RNA) where: Base-Base interactions energy: -253.017 where: short stacking energy: -110.090 Base-Backbone interact. energy: -0.287 local terms energy: -111.253578 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -32.150 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: 116 Temperature: 1.100000 Total energy: -363.209249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.209249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.209249 (E_RNA) where: Base-Base interactions energy: -242.367 where: short stacking energy: -100.478 Base-Backbone interact. energy: 0.483 local terms energy: -121.324849 where: bonds (distance) C4'-P energy: -23.237 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -352.045736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.045736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.045736 (E_RNA) where: Base-Base interactions energy: -241.751 where: short stacking energy: -110.373 Base-Backbone interact. energy: -0.058 local terms energy: -110.235956 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -29.816 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: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -288.602690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.602690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.602690 (E_RNA) where: Base-Base interactions energy: -190.823 where: short stacking energy: -81.034 Base-Backbone interact. energy: 0.695 local terms energy: -98.474854 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -19.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -226.541508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.541508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.541508 (E_RNA) where: Base-Base interactions energy: -122.650 where: short stacking energy: -55.620 Base-Backbone interact. energy: -1.445 local terms energy: -102.446836 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -19.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -116.044658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.044658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.044658 (E_RNA) where: Base-Base interactions energy: -50.141 where: short stacking energy: -31.188 Base-Backbone interact. energy: 2.373 local terms energy: -68.277284 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: 6.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -111.982407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.982407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.982407 (E_RNA) where: Base-Base interactions energy: -36.538 where: short stacking energy: -26.279 Base-Backbone interact. energy: -2.674 local terms energy: -72.770267 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -12.721 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: 1, replica: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -398.807840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.807840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.807840 (E_RNA) where: Base-Base interactions energy: -272.898 where: short stacking energy: -120.542 Base-Backbone interact. energy: -1.018 local terms energy: -124.891762 where: bonds (distance) C4'-P energy: -18.413 bonds (distance) P-C4' energy: -26.860 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -34.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -379.807085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.807085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.807085 (E_RNA) where: Base-Base interactions energy: -253.933 where: short stacking energy: -114.189 Base-Backbone interact. energy: -0.056 local terms energy: -125.818141 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -374.904007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.904007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.904007 (E_RNA) where: Base-Base interactions energy: -256.148 where: short stacking energy: -114.713 Base-Backbone interact. energy: -0.742 local terms energy: -118.013971 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -35.055 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: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -367.699751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.699751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.699751 (E_RNA) where: Base-Base interactions energy: -247.277 where: short stacking energy: -115.669 Base-Backbone interact. energy: -0.210 local terms energy: -120.212430 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.973 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: 5, replica: 1 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -362.790018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.790018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.790018 (E_RNA) where: Base-Base interactions energy: -249.785 where: short stacking energy: -107.050 Base-Backbone interact. energy: -0.086 local terms energy: -112.918569 where: bonds (distance) C4'-P energy: -22.580 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -19.376 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -351.505063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.505063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.505063 (E_RNA) where: Base-Base interactions energy: -240.381 where: short stacking energy: -103.685 Base-Backbone interact. energy: -0.004 local terms energy: -111.119822 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -13.381 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -304.192261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.192261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.192261 (E_RNA) where: Base-Base interactions energy: -205.593 where: short stacking energy: -82.803 Base-Backbone interact. energy: -0.199 local terms energy: -98.400517 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -6.899 tors. eta vs tors. theta energy: -23.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -244.266070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.266070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.266070 (E_RNA) where: Base-Base interactions energy: -155.026 where: short stacking energy: -71.118 Base-Backbone interact. energy: 1.261 local terms energy: -90.500678 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -17.749 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -14.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -105.803032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.803032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.803032 (E_RNA) where: Base-Base interactions energy: -48.205 where: short stacking energy: -27.609 Base-Backbone interact. energy: 0.237 local terms energy: -57.834975 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -6.582 tors. eta vs tors. theta energy: 0.956 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: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -113.132083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.132083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.132083 (E_RNA) where: Base-Base interactions energy: -41.022 where: short stacking energy: -41.022 Base-Backbone interact. energy: -1.232 local terms energy: -70.878046 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -15.871 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -4.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -391.722523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.722523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.722523 (E_RNA) where: Base-Base interactions energy: -269.984 where: short stacking energy: -122.004 Base-Backbone interact. energy: -0.418 local terms energy: -121.320866 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -384.718575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.718575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.718575 (E_RNA) where: Base-Base interactions energy: -259.282 where: short stacking energy: -116.462 Base-Backbone interact. energy: -0.036 local terms energy: -125.401076 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -378.944405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.944405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.944405 (E_RNA) where: Base-Base interactions energy: -250.943 where: short stacking energy: -112.204 Base-Backbone interact. energy: -1.209 local terms energy: -126.792365 where: bonds (distance) C4'-P energy: -27.576 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -375.688814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.688814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.688814 (E_RNA) where: Base-Base interactions energy: -255.209 where: short stacking energy: -117.766 Base-Backbone interact. energy: -0.289 local terms energy: -120.190410 where: bonds (distance) C4'-P energy: -19.761 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -359.464748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.464748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.464748 (E_RNA) where: Base-Base interactions energy: -252.714 where: short stacking energy: -109.823 Base-Backbone interact. energy: -0.466 local terms energy: -106.284905 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -10.078 tors. eta vs tors. theta energy: -31.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -358.230205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.230205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.230205 (E_RNA) where: Base-Base interactions energy: -247.207 where: short stacking energy: -105.857 Base-Backbone interact. energy: -0.027 local terms energy: -110.996277 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -315.597561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.597561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.597561 (E_RNA) where: Base-Base interactions energy: -218.557 where: short stacking energy: -87.831 Base-Backbone interact. energy: -0.198 local terms energy: -96.843094 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -23.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -257.108197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.108197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.108197 (E_RNA) where: Base-Base interactions energy: -162.771 where: short stacking energy: -63.522 Base-Backbone interact. energy: -0.017 local terms energy: -94.320858 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -17.556 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: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -120.036280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.036280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.036280 (E_RNA) where: Base-Base interactions energy: -38.335 where: short stacking energy: -37.406 Base-Backbone interact. energy: -0.189 local terms energy: -81.512406 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -2.832 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: 10 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -109.210396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.210396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.210396 (E_RNA) where: Base-Base interactions energy: -38.588 where: short stacking energy: -26.950 Base-Backbone interact. energy: -0.821 local terms energy: -69.801172 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -14.977 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -392.149136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.149136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.149136 (E_RNA) where: Base-Base interactions energy: -265.927 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.095 local terms energy: -126.127136 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -35.277 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: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -375.765791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.765791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.765791 (E_RNA) where: Base-Base interactions energy: -259.732 where: short stacking energy: -111.394 Base-Backbone interact. energy: -0.644 local terms energy: -115.390038 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -30.961 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: 119 Temperature: 1.000000 Total energy: -380.787351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.787351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.787351 (E_RNA) where: Base-Base interactions energy: -259.655 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.169 local terms energy: -120.964057 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -17.108 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: 1 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -355.039823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.039823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.039823 (E_RNA) where: Base-Base interactions energy: -251.851 where: short stacking energy: -111.221 Base-Backbone interact. energy: -0.122 local terms energy: -103.067248 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -28.950 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: 7 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -366.038947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.038947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.038947 (E_RNA) where: Base-Base interactions energy: -252.293 where: short stacking energy: -112.527 Base-Backbone interact. energy: -0.006 local terms energy: -113.740424 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -340.870745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.870745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.870745 (E_RNA) where: Base-Base interactions energy: -229.564 where: short stacking energy: -100.426 Base-Backbone interact. energy: -0.502 local terms energy: -110.804124 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -30.139 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: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -322.100843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.100843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.100843 (E_RNA) where: Base-Base interactions energy: -222.570 where: short stacking energy: -90.726 Base-Backbone interact. energy: -0.197 local terms energy: -99.333919 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -18.230 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -25.782 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: 119 Temperature: 1.250000 Total energy: -256.115490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.115490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.115490 (E_RNA) where: Base-Base interactions energy: -176.163 where: short stacking energy: -66.336 Base-Backbone interact. energy: 0.329 local terms energy: -80.281131 where: bonds (distance) C4'-P energy: -12.969 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -20.409 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -12.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -110.871347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.871347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.871347 (E_RNA) where: Base-Base interactions energy: -36.392 where: short stacking energy: -33.883 Base-Backbone interact. energy: -0.293 local terms energy: -74.186090 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.300 flat angles C4'-P-C4' energy: -20.289 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -2.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -105.392843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.392843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.392843 (E_RNA) where: Base-Base interactions energy: -34.478 where: short stacking energy: -34.478 Base-Backbone interact. energy: 0.075 local terms energy: -70.990375 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -389.996787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.996787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.996787 (E_RNA) where: Base-Base interactions energy: -270.558 where: short stacking energy: -115.674 Base-Backbone interact. energy: -0.121 local terms energy: -119.317800 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -27.039 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -393.327681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.327681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.327681 (E_RNA) where: Base-Base interactions energy: -271.415 where: short stacking energy: -120.471 Base-Backbone interact. energy: 0.368 local terms energy: -122.280738 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -368.431198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.431198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.431198 (E_RNA) where: Base-Base interactions energy: -243.755 where: short stacking energy: -110.298 Base-Backbone interact. energy: -0.002 local terms energy: -124.674451 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -364.556016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.556016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.556016 (E_RNA) where: Base-Base interactions energy: -245.320 where: short stacking energy: -110.224 Base-Backbone interact. energy: -0.214 local terms energy: -119.021614 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -18.615 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: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -344.939418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.939418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.939418 (E_RNA) where: Base-Base interactions energy: -230.911 where: short stacking energy: -96.571 Base-Backbone interact. energy: -0.035 local terms energy: -113.993127 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -15.435 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: 6, replica: 7 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -355.416950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.416950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.416950 (E_RNA) where: Base-Base interactions energy: -234.125 where: short stacking energy: -99.737 Base-Backbone interact. energy: -0.751 local terms energy: -120.540741 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -29.870 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: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -324.988679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.988679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.988679 (E_RNA) where: Base-Base interactions energy: -233.046 where: short stacking energy: -100.961 Base-Backbone interact. energy: -0.559 local terms energy: -91.382995 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -13.351 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -8.148 tors. eta vs tors. theta energy: -29.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -245.096830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.096830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.096830 (E_RNA) where: Base-Base interactions energy: -164.950 where: short stacking energy: -66.260 Base-Backbone interact. energy: -0.634 local terms energy: -79.512455 where: bonds (distance) C4'-P energy: -12.564 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -12.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -111.365283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.365283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.365283 (E_RNA) where: Base-Base interactions energy: -40.831 where: short stacking energy: -33.649 Base-Backbone interact. energy: -0.392 local terms energy: -70.142475 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -16.512 flat angles P-C4'-P energy: -8.250 tors. eta vs tors. theta energy: 2.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -107.672723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.672723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.672723 (E_RNA) where: Base-Base interactions energy: -42.399 where: short stacking energy: -30.368 Base-Backbone interact. energy: -0.619 local terms energy: -64.654815 where: bonds (distance) C4'-P energy: -16.559 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -14.055 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -386.293257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.293257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.293257 (E_RNA) where: Base-Base interactions energy: -261.482 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.011 local terms energy: -124.799777 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -25.858 flat angles P-C4'-P energy: -17.156 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: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -381.222638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.222638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.222638 (E_RNA) where: Base-Base interactions energy: -255.622 where: short stacking energy: -113.189 Base-Backbone interact. energy: -0.133 local terms energy: -125.467240 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -17.586 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: 3, replica: 4 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -385.880718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.880718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.880718 (E_RNA) where: Base-Base interactions energy: -265.628 where: short stacking energy: -118.166 Base-Backbone interact. energy: -0.010 local terms energy: -120.242994 where: bonds (distance) C4'-P energy: -25.046 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -375.933035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.933035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.933035 (E_RNA) where: Base-Base interactions energy: -256.840 where: short stacking energy: -112.696 Base-Backbone interact. energy: -0.754 local terms energy: -118.339083 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -358.766676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.766676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.766676 (E_RNA) where: Base-Base interactions energy: -249.839 where: short stacking energy: -114.206 Base-Backbone interact. energy: -0.345 local terms energy: -108.583331 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -354.397076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.397076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.397076 (E_RNA) where: Base-Base interactions energy: -239.083 where: short stacking energy: -104.445 Base-Backbone interact. energy: -0.016 local terms energy: -115.298704 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -14.940 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: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -317.307198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.307198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.307198 (E_RNA) where: Base-Base interactions energy: -215.635 where: short stacking energy: -81.537 Base-Backbone interact. energy: -0.029 local terms energy: -101.643507 where: bonds (distance) C4'-P energy: -16.890 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -28.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -214.747540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.747540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.747540 (E_RNA) where: Base-Base interactions energy: -129.259 where: short stacking energy: -62.835 Base-Backbone interact. energy: -1.935 local terms energy: -83.553247 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -20.498 flat angles P-C4'-P energy: -9.373 tors. eta vs tors. theta energy: -9.415 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: 10 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -111.528274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.528274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.528274 (E_RNA) where: Base-Base interactions energy: -36.916 where: short stacking energy: -26.253 Base-Backbone interact. energy: -0.452 local terms energy: -74.160493 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: -1.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -118.754683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.754683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.754683 (E_RNA) where: Base-Base interactions energy: -45.733 where: short stacking energy: -45.733 Base-Backbone interact. energy: 0.712 local terms energy: -73.733219 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -5.983 tors. eta vs tors. theta energy: -5.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -396.378752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.378752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.378752 (E_RNA) where: Base-Base interactions energy: -269.415 where: short stacking energy: -117.416 Base-Backbone interact. energy: -0.052 local terms energy: -126.911927 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -37.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -387.003775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.003775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.003775 (E_RNA) where: Base-Base interactions energy: -265.030 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.005 local terms energy: -121.969095 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -25.159 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -33.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -379.315879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.315879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.315879 (E_RNA) where: Base-Base interactions energy: -261.577 where: short stacking energy: -121.947 Base-Backbone interact. energy: -0.112 local terms energy: -117.626746 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -369.235615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.235615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.235615 (E_RNA) where: Base-Base interactions energy: -250.629 where: short stacking energy: -109.570 Base-Backbone interact. energy: -0.632 local terms energy: -117.974403 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -358.408092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.408092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.408092 (E_RNA) where: Base-Base interactions energy: -246.673 where: short stacking energy: -107.403 Base-Backbone interact. energy: -0.271 local terms energy: -111.463732 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -20.120 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -10.101 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: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -379.156138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.156138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.156138 (E_RNA) where: Base-Base interactions energy: -250.680 where: short stacking energy: -112.868 Base-Backbone interact. energy: -1.864 local terms energy: -126.612031 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -19.848 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: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -320.815664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.815664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.815664 (E_RNA) where: Base-Base interactions energy: -223.304 where: short stacking energy: -84.664 Base-Backbone interact. energy: -0.116 local terms energy: -97.395353 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -16.633 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -25.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -238.623333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.623333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.623333 (E_RNA) where: Base-Base interactions energy: -156.728 where: short stacking energy: -60.836 Base-Backbone interact. energy: -1.640 local terms energy: -80.254456 where: bonds (distance) C4'-P energy: -15.299 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -11.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -117.280766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.280766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.280766 (E_RNA) where: Base-Base interactions energy: -36.487 where: short stacking energy: -31.989 Base-Backbone interact. energy: -1.101 local terms energy: -79.692580 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -116.772350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.772350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.772350 (E_RNA) where: Base-Base interactions energy: -43.904 where: short stacking energy: -40.215 Base-Backbone interact. energy: -0.177 local terms energy: -72.690673 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -386.609434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.609434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.609434 (E_RNA) where: Base-Base interactions energy: -261.524 where: short stacking energy: -117.726 Base-Backbone interact. energy: -0.001 local terms energy: -125.084778 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -35.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -391.742782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.742782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.742782 (E_RNA) where: Base-Base interactions energy: -257.630 where: short stacking energy: -119.696 Base-Backbone interact. energy: -0.591 local terms energy: -133.522092 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -22.240 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: 8 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -380.211524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.211524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.211524 (E_RNA) where: Base-Base interactions energy: -270.769 where: short stacking energy: -125.423 Base-Backbone interact. energy: 0.389 local terms energy: -109.831994 where: bonds (distance) C4'-P energy: -10.945 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -18.676 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -372.402670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.402670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.402670 (E_RNA) where: Base-Base interactions energy: -254.113 where: short stacking energy: -113.733 Base-Backbone interact. energy: -0.741 local terms energy: -117.548694 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -13.349 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: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -367.928989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.928989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.928989 (E_RNA) where: Base-Base interactions energy: -251.373 where: short stacking energy: -107.449 Base-Backbone interact. energy: -0.322 local terms energy: -116.234495 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -31.550 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: 123 Temperature: 1.150000 Total energy: -312.138731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.138731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.138731 (E_RNA) where: Base-Base interactions energy: -204.284 where: short stacking energy: -85.480 Base-Backbone interact. energy: -0.738 local terms energy: -107.116855 where: bonds (distance) C4'-P energy: -16.743 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -342.528401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.528401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.528401 (E_RNA) where: Base-Base interactions energy: -228.686 where: short stacking energy: -98.049 Base-Backbone interact. energy: -0.048 local terms energy: -113.793509 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -23.151 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -29.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -286.333500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.333500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.333500 (E_RNA) where: Base-Base interactions energy: -204.131 where: short stacking energy: -76.880 Base-Backbone interact. energy: 0.078 local terms energy: -82.280460 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -13.462 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -19.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -128.657553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.657553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.657553 (E_RNA) where: Base-Base interactions energy: -49.632 where: short stacking energy: -31.287 Base-Backbone interact. energy: -0.487 local terms energy: -78.539433 where: bonds (distance) C4'-P energy: -22.303 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.926 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: 10, replica: 10 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -106.448630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.448630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.448630 (E_RNA) where: Base-Base interactions energy: -43.832 where: short stacking energy: -37.538 Base-Backbone interact. energy: 1.065 local terms energy: -63.680975 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -394.804669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.804669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.804669 (E_RNA) where: Base-Base interactions energy: -269.086 where: short stacking energy: -117.118 Base-Backbone interact. energy: 2.386 local terms energy: -128.105327 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -19.707 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: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -379.304481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.304481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.304481 (E_RNA) where: Base-Base interactions energy: -256.809 where: short stacking energy: -118.615 Base-Backbone interact. energy: -0.469 local terms energy: -122.026387 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -381.206516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.206516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.206516 (E_RNA) where: Base-Base interactions energy: -257.426 where: short stacking energy: -113.305 Base-Backbone interact. energy: -0.241 local terms energy: -123.540008 where: bonds (distance) C4'-P energy: -17.593 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -38.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -376.271749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.271749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.271749 (E_RNA) where: Base-Base interactions energy: -248.484 where: short stacking energy: -108.701 Base-Backbone interact. energy: -0.393 local terms energy: -127.394177 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -17.587 tors. eta vs tors. theta energy: -34.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -363.932005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.932005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.932005 (E_RNA) where: Base-Base interactions energy: -262.583 where: short stacking energy: -117.911 Base-Backbone interact. energy: 2.899 local terms energy: -104.248141 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -22.338 flat angles P-C4'-P energy: -7.465 tors. eta vs tors. theta energy: -36.309 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -311.359472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.359472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.359472 (E_RNA) where: Base-Base interactions energy: -205.586 where: short stacking energy: -83.156 Base-Backbone interact. energy: -0.125 local terms energy: -105.649139 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -26.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -337.115520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.115520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.115520 (E_RNA) where: Base-Base interactions energy: -219.442 where: short stacking energy: -107.315 Base-Backbone interact. energy: -0.015 local terms energy: -117.658363 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -32.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -280.355197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.355197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.355197 (E_RNA) where: Base-Base interactions energy: -185.741 where: short stacking energy: -77.099 Base-Backbone interact. energy: -0.160 local terms energy: -94.454595 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -12.049 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: 9, replica: 9 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -120.759309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.759309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.759309 (E_RNA) where: Base-Base interactions energy: -50.219 where: short stacking energy: -29.436 Base-Backbone interact. energy: -0.173 local terms energy: -70.367225 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -13.330 flat angles P-C4'-P energy: -14.023 tors. eta vs tors. theta energy: 1.173 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: 10 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -104.524212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.524212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.524212 (E_RNA) where: Base-Base interactions energy: -41.593 where: short stacking energy: -32.929 Base-Backbone interact. energy: 0.173 local terms energy: -63.104001 where: bonds (distance) C4'-P energy: -15.982 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -15.953 flat angles P-C4'-P energy: -10.906 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: 4 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -382.700679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.700679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.700679 (E_RNA) where: Base-Base interactions energy: -262.518 where: short stacking energy: -115.775 Base-Backbone interact. energy: 0.226 local terms energy: -120.408547 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -25.235 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -36.344 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: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -383.142299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.142299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.142299 (E_RNA) where: Base-Base interactions energy: -257.681 where: short stacking energy: -116.962 Base-Backbone interact. energy: -0.045 local terms energy: -125.417014 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -381.021086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.021086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.021086 (E_RNA) where: Base-Base interactions energy: -255.012 where: short stacking energy: -124.799 Base-Backbone interact. energy: -0.331 local terms energy: -125.679008 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -370.121313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.121313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.121313 (E_RNA) where: Base-Base interactions energy: -253.215 where: short stacking energy: -114.501 Base-Backbone interact. energy: -0.039 local terms energy: -116.867656 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -19.092 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -33.788 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: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -356.484469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.484469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.484469 (E_RNA) where: Base-Base interactions energy: -243.237 where: short stacking energy: -111.810 Base-Backbone interact. energy: 1.365 local terms energy: -114.612147 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -352.557452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.557452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.557452 (E_RNA) where: Base-Base interactions energy: -240.435 where: short stacking energy: -101.173 Base-Backbone interact. energy: -0.157 local terms energy: -111.965469 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -30.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -330.041324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.041324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.041324 (E_RNA) where: Base-Base interactions energy: -221.244 where: short stacking energy: -96.094 Base-Backbone interact. energy: -0.480 local terms energy: -108.317534 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -262.698334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.698334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.698334 (E_RNA) where: Base-Base interactions energy: -169.757 where: short stacking energy: -75.118 Base-Backbone interact. energy: -1.589 local terms energy: -91.352558 where: bonds (distance) C4'-P energy: -9.674 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -10.911 tors. eta vs tors. theta energy: -20.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -121.062955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.062955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.062955 (E_RNA) where: Base-Base interactions energy: -47.170 where: short stacking energy: -47.170 Base-Backbone interact. energy: -0.245 local terms energy: -73.648452 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -107.986020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.986020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.986020 (E_RNA) where: Base-Base interactions energy: -56.460 where: short stacking energy: -46.442 Base-Backbone interact. energy: -0.351 local terms energy: -51.174796 where: bonds (distance) C4'-P energy: -15.692 bonds (distance) P-C4' energy: -16.298 flat angles C4'-P-C4' energy: -11.183 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: 4.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -392.280633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.280633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.280633 (E_RNA) where: Base-Base interactions energy: -263.580 where: short stacking energy: -119.649 Base-Backbone interact. energy: -0.009 local terms energy: -128.691240 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -20.956 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -388.303157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.303157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.303157 (E_RNA) where: Base-Base interactions energy: -266.714 where: short stacking energy: -121.805 Base-Backbone interact. energy: -0.002 local terms energy: -121.587252 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -387.033649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.033649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.033649 (E_RNA) where: Base-Base interactions energy: -263.004 where: short stacking energy: -121.336 Base-Backbone interact. energy: -0.167 local terms energy: -123.862510 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -367.230874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.230874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.230874 (E_RNA) where: Base-Base interactions energy: -250.877 where: short stacking energy: -111.984 Base-Backbone interact. energy: 0.704 local terms energy: -117.057337 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -368.460625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.460625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.460625 (E_RNA) where: Base-Base interactions energy: -247.743 where: short stacking energy: -112.568 Base-Backbone interact. energy: 0.918 local terms energy: -121.635658 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -33.010 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: 7 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -364.531061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.531061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.531061 (E_RNA) where: Base-Base interactions energy: -250.307 where: short stacking energy: -107.042 Base-Backbone interact. energy: -0.002 local terms energy: -114.222262 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -30.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -335.439521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.439521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.439521 (E_RNA) where: Base-Base interactions energy: -221.446 where: short stacking energy: -88.737 Base-Backbone interact. energy: -0.790 local terms energy: -113.202637 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -28.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -269.735379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.735379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.735379 (E_RNA) where: Base-Base interactions energy: -175.361 where: short stacking energy: -74.520 Base-Backbone interact. energy: -1.183 local terms energy: -93.190795 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -120.620004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.620004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.620004 (E_RNA) where: Base-Base interactions energy: -51.154 where: short stacking energy: -36.337 Base-Backbone interact. energy: 1.392 local terms energy: -70.858150 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: 1.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -108.460997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.460997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.460997 (E_RNA) where: Base-Base interactions energy: -35.354 where: short stacking energy: -27.649 Base-Backbone interact. energy: -0.207 local terms energy: -72.899613 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -11.673 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: 1, replica: 8 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -393.558940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.558940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.558940 (E_RNA) where: Base-Base interactions energy: -263.756 where: short stacking energy: -119.545 Base-Backbone interact. energy: -0.846 local terms energy: -128.957733 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.775 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -15.773 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: 3 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -382.185038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.185038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.185038 (E_RNA) where: Base-Base interactions energy: -266.817 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.435 local terms energy: -114.933171 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -372.578517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.578517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.578517 (E_RNA) where: Base-Base interactions energy: -262.619 where: short stacking energy: -114.248 Base-Backbone interact. energy: 0.521 local terms energy: -110.480525 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -13.713 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -363.078935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.078935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.078935 (E_RNA) where: Base-Base interactions energy: -245.601 where: short stacking energy: -105.339 Base-Backbone interact. energy: -0.789 local terms energy: -116.688537 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -356.246215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.246215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.246215 (E_RNA) where: Base-Base interactions energy: -246.387 where: short stacking energy: -103.019 Base-Backbone interact. energy: -0.691 local terms energy: -109.167646 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -27.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -364.514009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.514009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.514009 (E_RNA) where: Base-Base interactions energy: -243.940 where: short stacking energy: -113.395 Base-Backbone interact. energy: -0.006 local terms energy: -120.567668 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -17.495 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: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -301.980030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.980030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.980030 (E_RNA) where: Base-Base interactions energy: -208.251 where: short stacking energy: -85.886 Base-Backbone interact. energy: -0.232 local terms energy: -93.496993 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -13.148 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -25.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -256.573452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.573452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.573452 (E_RNA) where: Base-Base interactions energy: -174.471 where: short stacking energy: -69.911 Base-Backbone interact. energy: -0.996 local terms energy: -81.106684 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -14.496 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -12.837 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: 9, replica: 10 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -121.152733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.152733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.152733 (E_RNA) where: Base-Base interactions energy: -43.256 where: short stacking energy: -26.718 Base-Backbone interact. energy: -0.292 local terms energy: -77.604425 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -17.232 flat angles P-C4'-P energy: -10.946 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -112.203917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.203917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.203917 (E_RNA) where: Base-Base interactions energy: -34.214 where: short stacking energy: -32.448 Base-Backbone interact. energy: -0.636 local terms energy: -77.353262 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -17.984 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -8.841 tors. eta vs tors. theta energy: -10.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -388.721733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.721733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.721733 (E_RNA) where: Base-Base interactions energy: -270.232 where: short stacking energy: -123.697 Base-Backbone interact. energy: -0.678 local terms energy: -117.811170 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -27.271 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -387.742246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.742246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.742246 (E_RNA) where: Base-Base interactions energy: -264.268 where: short stacking energy: -118.036 Base-Backbone interact. energy: -0.189 local terms energy: -123.285218 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -21.331 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -37.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -382.549083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.549083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.549083 (E_RNA) where: Base-Base interactions energy: -255.230 where: short stacking energy: -115.412 Base-Backbone interact. energy: -0.417 local terms energy: -126.902423 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -37.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -363.379492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.379492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.379492 (E_RNA) where: Base-Base interactions energy: -246.303 where: short stacking energy: -111.038 Base-Backbone interact. energy: -0.028 local terms energy: -117.048942 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -15.662 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -330.386188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.386188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.386188 (E_RNA) where: Base-Base interactions energy: -221.224 where: short stacking energy: -95.959 Base-Backbone interact. energy: -0.523 local terms energy: -108.639595 where: bonds (distance) C4'-P energy: -19.919 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -356.543703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.543703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.543703 (E_RNA) where: Base-Base interactions energy: -242.652 where: short stacking energy: -103.131 Base-Backbone interact. energy: -0.109 local terms energy: -113.783496 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -32.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -312.729399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.729399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.729399 (E_RNA) where: Base-Base interactions energy: -212.065 where: short stacking energy: -83.680 Base-Backbone interact. energy: -0.224 local terms energy: -100.440360 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: -21.898 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: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -248.906022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.906022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.906022 (E_RNA) where: Base-Base interactions energy: -166.058 where: short stacking energy: -74.392 Base-Backbone interact. energy: -0.137 local terms energy: -82.711272 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -13.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -109.338195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.338195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.338195 (E_RNA) where: Base-Base interactions energy: -42.162 where: short stacking energy: -29.644 Base-Backbone interact. energy: -0.524 local terms energy: -66.651908 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -9.118 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -102.557206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.557206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.557206 (E_RNA) where: Base-Base interactions energy: -32.743 where: short stacking energy: -24.986 Base-Backbone interact. energy: -0.717 local terms energy: -69.097028 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -392.146450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.146450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.146450 (E_RNA) where: Base-Base interactions energy: -268.464 where: short stacking energy: -128.431 Base-Backbone interact. energy: -0.062 local terms energy: -123.620264 where: bonds (distance) C4'-P energy: -17.503 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -17.661 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: 129 Temperature: 0.950000 Total energy: -380.792746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.792746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.792746 (E_RNA) where: Base-Base interactions energy: -254.836 where: short stacking energy: -118.062 Base-Backbone interact. energy: -0.613 local terms energy: -125.344155 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -36.781 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: 3, replica: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -383.866504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.866504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.866504 (E_RNA) where: Base-Base interactions energy: -264.158 where: short stacking energy: -123.905 Base-Backbone interact. energy: -0.018 local terms energy: -119.689770 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -36.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -358.920248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.920248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.920248 (E_RNA) where: Base-Base interactions energy: -241.024 where: short stacking energy: -94.980 Base-Backbone interact. energy: 1.147 local terms energy: -119.043655 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -343.967521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.967521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.967521 (E_RNA) where: Base-Base interactions energy: -229.808 where: short stacking energy: -101.413 Base-Backbone interact. energy: 1.399 local terms energy: -115.558712 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -13.934 tors. eta vs tors. theta energy: -26.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -361.151588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.151588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.151588 (E_RNA) where: Base-Base interactions energy: -249.422 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.243 local terms energy: -111.486742 where: bonds (distance) C4'-P energy: -16.340 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -33.507 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: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -306.436370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.436370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.436370 (E_RNA) where: Base-Base interactions energy: -215.160 where: short stacking energy: -89.034 Base-Backbone interact. energy: -0.084 local terms energy: -91.191777 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -10.947 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -231.037972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.037972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.037972 (E_RNA) where: Base-Base interactions energy: -140.578 where: short stacking energy: -63.269 Base-Backbone interact. energy: -1.315 local terms energy: -89.144764 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -17.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -104.248948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.248948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.248948 (E_RNA) where: Base-Base interactions energy: -30.500 where: short stacking energy: -26.460 Base-Backbone interact. energy: 0.499 local terms energy: -74.248088 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -22.322 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -9.793 tors. eta vs tors. theta energy: 2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -109.783761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.783761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.783761 (E_RNA) where: Base-Base interactions energy: -39.341 where: short stacking energy: -33.922 Base-Backbone interact. energy: 0.146 local terms energy: -70.588803 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -9.641 tors. eta vs tors. theta energy: 3.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -398.415627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.415627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.415627 (E_RNA) where: Base-Base interactions energy: -274.281 where: short stacking energy: -121.658 Base-Backbone interact. energy: -0.021 local terms energy: -124.113278 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -384.827771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.827771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.827771 (E_RNA) where: Base-Base interactions energy: -262.120 where: short stacking energy: -114.786 Base-Backbone interact. energy: -0.036 local terms energy: -122.671785 where: bonds (distance) C4'-P energy: -24.359 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -379.121288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.121288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.121288 (E_RNA) where: Base-Base interactions energy: -255.452 where: short stacking energy: -118.748 Base-Backbone interact. energy: -0.288 local terms energy: -123.381094 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -363.195315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.195315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.195315 (E_RNA) where: Base-Base interactions energy: -245.357 where: short stacking energy: -113.612 Base-Backbone interact. energy: -0.647 local terms energy: -117.191380 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -22.294 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -361.335840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.335840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.335840 (E_RNA) where: Base-Base interactions energy: -248.012 where: short stacking energy: -109.758 Base-Backbone interact. energy: -0.003 local terms energy: -113.321364 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -349.759086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.759086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.759086 (E_RNA) where: Base-Base interactions energy: -243.391 where: short stacking energy: -98.775 Base-Backbone interact. energy: 0.935 local terms energy: -107.303322 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -33.870 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: 7, replica: 6 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -257.054505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.054505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.054505 (E_RNA) where: Base-Base interactions energy: -158.218 where: short stacking energy: -61.110 Base-Backbone interact. energy: -0.061 local terms energy: -98.775321 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -13.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -296.247367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.247367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.247367 (E_RNA) where: Base-Base interactions energy: -195.797 where: short stacking energy: -86.579 Base-Backbone interact. energy: -0.998 local terms energy: -99.452741 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -24.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -107.959911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.959911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.959911 (E_RNA) where: Base-Base interactions energy: -37.623 where: short stacking energy: -33.615 Base-Backbone interact. energy: -0.379 local terms energy: -69.958691 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -12.213 flat angles P-C4'-P energy: -8.500 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: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -118.929529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.929529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.929529 (E_RNA) where: Base-Base interactions energy: -47.635 where: short stacking energy: -33.454 Base-Backbone interact. energy: -0.579 local terms energy: -70.715389 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -3.716 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: 131 Temperature: 0.900000 Total energy: -399.402544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.402544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.402544 (E_RNA) where: Base-Base interactions energy: -273.399 where: short stacking energy: -123.184 Base-Backbone interact. energy: 1.499 local terms energy: -127.502685 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -37.545 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: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -385.217094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.217094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.217094 (E_RNA) where: Base-Base interactions energy: -259.490 where: short stacking energy: -119.792 Base-Backbone interact. energy: -0.819 local terms energy: -124.908537 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -15.797 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: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -378.080556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.080556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.080556 (E_RNA) where: Base-Base interactions energy: -255.257 where: short stacking energy: -108.275 Base-Backbone interact. energy: -0.158 local terms energy: -122.665322 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -370.472728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.472728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.472728 (E_RNA) where: Base-Base interactions energy: -252.398 where: short stacking energy: -117.815 Base-Backbone interact. energy: -0.021 local terms energy: -118.053807 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -16.088 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: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -369.346833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.346833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.346833 (E_RNA) where: Base-Base interactions energy: -251.380 where: short stacking energy: -109.402 Base-Backbone interact. energy: -0.069 local terms energy: -117.897892 where: bonds (distance) C4'-P energy: -24.485 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -21.029 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -33.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -362.844502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.844502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.844502 (E_RNA) where: Base-Base interactions energy: -242.087 where: short stacking energy: -103.262 Base-Backbone interact. energy: -0.160 local terms energy: -120.596882 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -37.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -258.995835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.995835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.995835 (E_RNA) where: Base-Base interactions energy: -172.869 where: short stacking energy: -84.885 Base-Backbone interact. energy: -0.203 local terms energy: -85.924218 where: bonds (distance) C4'-P energy: -18.680 bonds (distance) P-C4' energy: -16.538 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -11.650 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -292.546564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.546564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.546564 (E_RNA) where: Base-Base interactions energy: -210.510 where: short stacking energy: -86.004 Base-Backbone interact. energy: -1.324 local terms energy: -80.712768 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -13.885 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -9.384 tors. eta vs tors. theta energy: -22.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -131.457382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.457382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.457382 (E_RNA) where: Base-Base interactions energy: -59.775 where: short stacking energy: -27.646 Base-Backbone interact. energy: -0.668 local terms energy: -71.014785 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -110.805922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.805922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.805922 (E_RNA) where: Base-Base interactions energy: -40.111 where: short stacking energy: -27.030 Base-Backbone interact. energy: -0.278 local terms energy: -70.417877 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -15.648 flat angles P-C4'-P energy: -11.169 tors. eta vs tors. theta energy: -0.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -396.732728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.732728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.732728 (E_RNA) where: Base-Base interactions energy: -266.088 where: short stacking energy: -124.186 Base-Backbone interact. energy: -0.041 local terms energy: -130.604156 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -36.738 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: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -390.292479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.292479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.292479 (E_RNA) where: Base-Base interactions energy: -260.287 where: short stacking energy: -124.939 Base-Backbone interact. energy: -0.493 local terms energy: -129.512649 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -25.495 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -384.186951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.186951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.186951 (E_RNA) where: Base-Base interactions energy: -263.630 where: short stacking energy: -119.321 Base-Backbone interact. energy: -0.156 local terms energy: -120.400744 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -381.416698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.416698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.416698 (E_RNA) where: Base-Base interactions energy: -257.101 where: short stacking energy: -120.639 Base-Backbone interact. energy: -0.006 local terms energy: -124.309917 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -36.430 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: 132 Temperature: 1.100000 Total energy: -368.444863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.444863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.444863 (E_RNA) where: Base-Base interactions energy: -253.550 where: short stacking energy: -105.082 Base-Backbone interact. energy: -0.546 local terms energy: -114.348990 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -21.298 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -368.685760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.685760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.685760 (E_RNA) where: Base-Base interactions energy: -252.239 where: short stacking energy: -107.430 Base-Backbone interact. energy: -0.102 local terms energy: -116.345232 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -32.297 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: 132 Temperature: 1.200000 Total energy: -262.328440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.328440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.328440 (E_RNA) where: Base-Base interactions energy: -162.094 where: short stacking energy: -77.588 Base-Backbone interact. energy: 0.623 local terms energy: -100.857956 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -19.195 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -25.803 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: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -215.881082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.881082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.881082 (E_RNA) where: Base-Base interactions energy: -134.492 where: short stacking energy: -57.154 Base-Backbone interact. energy: -1.575 local terms energy: -79.814067 where: bonds (distance) C4'-P energy: -11.790 bonds (distance) P-C4' energy: -14.435 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -14.869 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: 9, replica: 9 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -115.173800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.173800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.173800 (E_RNA) where: Base-Base interactions energy: -43.465 where: short stacking energy: -40.166 Base-Backbone interact. energy: 2.547 local terms energy: -74.255674 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -18.985 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -3.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -141.981466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.981466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.981466 (E_RNA) where: Base-Base interactions energy: -61.202 where: short stacking energy: -37.981 Base-Backbone interact. energy: -0.640 local terms energy: -80.140015 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -14.219 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -12.875 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: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -394.166859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.166859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.166859 (E_RNA) where: Base-Base interactions energy: -258.936 where: short stacking energy: -121.053 Base-Backbone interact. energy: -1.178 local terms energy: -134.052249 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -18.402 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -385.967089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.967089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.967089 (E_RNA) where: Base-Base interactions energy: -260.954 where: short stacking energy: -115.326 Base-Backbone interact. energy: -1.034 local terms energy: -123.979008 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -376.340635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.340635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.340635 (E_RNA) where: Base-Base interactions energy: -256.110 where: short stacking energy: -115.465 Base-Backbone interact. energy: 2.320 local terms energy: -122.550033 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -37.367 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: 2 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -368.583174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.583174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.583174 (E_RNA) where: Base-Base interactions energy: -247.001 where: short stacking energy: -107.464 Base-Backbone interact. energy: -0.288 local terms energy: -121.294141 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -353.027422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.027422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.027422 (E_RNA) where: Base-Base interactions energy: -234.292 where: short stacking energy: -102.006 Base-Backbone interact. energy: -0.009 local terms energy: -118.726361 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -30.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -350.264114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.264114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.264114 (E_RNA) where: Base-Base interactions energy: -248.352 where: short stacking energy: -103.441 Base-Backbone interact. energy: -0.009 local terms energy: -101.903691 where: bonds (distance) C4'-P energy: -15.458 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -32.802 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: 133 Temperature: 1.200000 Total energy: -260.173289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.173289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.173289 (E_RNA) where: Base-Base interactions energy: -172.352 where: short stacking energy: -73.893 Base-Backbone interact. energy: -0.282 local terms energy: -87.539882 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -17.676 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -16.714 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: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -187.475726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.475726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.475726 (E_RNA) where: Base-Base interactions energy: -119.019 where: short stacking energy: -56.748 Base-Backbone interact. energy: 1.763 local terms energy: -70.219765 where: bonds (distance) C4'-P energy: -12.100 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -13.853 tors. eta vs tors. theta energy: -4.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -118.847169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.847169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.847169 (E_RNA) where: Base-Base interactions energy: -52.758 where: short stacking energy: -49.949 Base-Backbone interact. energy: -0.307 local terms energy: -65.781551 where: bonds (distance) C4'-P energy: -11.406 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -16.140 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -7.658 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: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -102.372974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.372974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.372974 (E_RNA) where: Base-Base interactions energy: -46.752 where: short stacking energy: -31.705 Base-Backbone interact. energy: -0.167 local terms energy: -55.453848 where: bonds (distance) C4'-P energy: -8.268 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -13.953 flat angles P-C4'-P energy: -10.287 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: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -398.230873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.230873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.230873 (E_RNA) where: Base-Base interactions energy: -270.856 where: short stacking energy: -120.658 Base-Backbone interact. energy: -0.597 local terms energy: -126.777201 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -25.862 flat angles P-C4'-P energy: -18.973 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: 1 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -386.575866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.575866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.575866 (E_RNA) where: Base-Base interactions energy: -266.566 where: short stacking energy: -112.780 Base-Backbone interact. energy: 0.220 local terms energy: -120.229451 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -14.544 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: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -380.776219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.776219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.776219 (E_RNA) where: Base-Base interactions energy: -256.336 where: short stacking energy: -116.562 Base-Backbone interact. energy: -0.004 local terms energy: -124.436887 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -18.188 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: 4, replica: 8 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -363.570709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.570709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.570709 (E_RNA) where: Base-Base interactions energy: -245.941 where: short stacking energy: -107.339 Base-Backbone interact. energy: -0.000 local terms energy: -117.628864 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -18.834 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: 5, replica: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -360.131370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.131370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.131370 (E_RNA) where: Base-Base interactions energy: -244.801 where: short stacking energy: -111.049 Base-Backbone interact. energy: -1.356 local terms energy: -113.974023 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -21.904 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -355.073125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.073125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.073125 (E_RNA) where: Base-Base interactions energy: -229.187 where: short stacking energy: -103.445 Base-Backbone interact. energy: -0.004 local terms energy: -125.882353 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -33.897 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: 134 Temperature: 1.200000 Total energy: -259.052686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.052686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.052686 (E_RNA) where: Base-Base interactions energy: -170.005 where: short stacking energy: -81.097 Base-Backbone interact. energy: -0.243 local terms energy: -88.804772 where: bonds (distance) C4'-P energy: -13.896 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -17.759 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -20.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -223.265817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.265817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.265817 (E_RNA) where: Base-Base interactions energy: -141.324 where: short stacking energy: -66.285 Base-Backbone interact. energy: -0.284 local terms energy: -81.657861 where: bonds (distance) C4'-P energy: -10.961 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -14.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -122.837235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.837235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.837235 (E_RNA) where: Base-Base interactions energy: -40.578 where: short stacking energy: -31.713 Base-Backbone interact. energy: 1.719 local terms energy: -83.978542 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -15.685 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -113.463095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.463095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.463095 (E_RNA) where: Base-Base interactions energy: -56.488 where: short stacking energy: -43.398 Base-Backbone interact. energy: -0.187 local terms energy: -56.787466 where: bonds (distance) C4'-P energy: -11.645 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -16.277 flat angles P-C4'-P energy: -10.359 tors. eta vs tors. theta energy: -0.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -396.184237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.184237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.184237 (E_RNA) where: Base-Base interactions energy: -268.172 where: short stacking energy: -117.667 Base-Backbone interact. energy: -1.047 local terms energy: -126.966082 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -37.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -380.681215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.681215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.681215 (E_RNA) where: Base-Base interactions energy: -258.036 where: short stacking energy: -114.857 Base-Backbone interact. energy: -0.098 local terms energy: -122.547347 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -32.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -374.019164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.019164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.019164 (E_RNA) where: Base-Base interactions energy: -258.464 where: short stacking energy: -116.907 Base-Backbone interact. energy: -0.037 local terms energy: -115.518553 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -363.472672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.472672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.472672 (E_RNA) where: Base-Base interactions energy: -246.987 where: short stacking energy: -109.437 Base-Backbone interact. energy: -0.281 local terms energy: -116.204139 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -13.515 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: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -321.884068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.884068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.884068 (E_RNA) where: Base-Base interactions energy: -209.342 where: short stacking energy: -90.856 Base-Backbone interact. energy: -0.378 local terms energy: -112.163632 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -348.979538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.979538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.979538 (E_RNA) where: Base-Base interactions energy: -239.308 where: short stacking energy: -107.471 Base-Backbone interact. energy: -0.034 local terms energy: -109.637393 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -267.064750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.064750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.064750 (E_RNA) where: Base-Base interactions energy: -177.177 where: short stacking energy: -64.165 Base-Backbone interact. energy: 0.581 local terms energy: -90.467968 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -16.722 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -16.572 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: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -249.241126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.241126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.241126 (E_RNA) where: Base-Base interactions energy: -162.590 where: short stacking energy: -72.929 Base-Backbone interact. energy: -0.171 local terms energy: -86.480371 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -115.819670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.819670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.819670 (E_RNA) where: Base-Base interactions energy: -54.604 where: short stacking energy: -38.080 Base-Backbone interact. energy: -0.118 local terms energy: -61.097057 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -12.574 flat angles P-C4'-P energy: -6.716 tors. eta vs tors. theta energy: -5.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -104.716445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.716445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.716445 (E_RNA) where: Base-Base interactions energy: -30.793 where: short stacking energy: -20.218 Base-Backbone interact. energy: 0.043 local terms energy: -73.965898 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -18.375 flat angles P-C4'-P energy: -16.422 tors. eta vs tors. theta energy: 4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -389.308704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.308704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.308704 (E_RNA) where: Base-Base interactions energy: -264.281 where: short stacking energy: -119.199 Base-Backbone interact. energy: -0.660 local terms energy: -124.367751 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -21.960 flat angles P-C4'-P energy: -18.721 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: 2, replica: 3 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -378.969491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.969491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.969491 (E_RNA) where: Base-Base interactions energy: -250.989 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.216 local terms energy: -127.765400 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -38.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -368.220165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.220165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.220165 (E_RNA) where: Base-Base interactions energy: -250.853 where: short stacking energy: -110.078 Base-Backbone interact. energy: -0.015 local terms energy: -117.351617 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -19.975 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -33.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -368.108610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.108610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.108610 (E_RNA) where: Base-Base interactions energy: -251.088 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.214 local terms energy: -116.807152 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -38.320 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: 5, replica: 8 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -348.499732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.499732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.499732 (E_RNA) where: Base-Base interactions energy: -241.837 where: short stacking energy: -103.328 Base-Backbone interact. energy: -0.065 local terms energy: -106.597144 where: bonds (distance) C4'-P energy: -19.910 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -19.985 flat angles P-C4'-P energy: -16.824 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: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -328.472633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.472633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.472633 (E_RNA) where: Base-Base interactions energy: -216.515 where: short stacking energy: -95.644 Base-Backbone interact. energy: -0.366 local terms energy: -111.591786 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -256.817409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.817409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.817409 (E_RNA) where: Base-Base interactions energy: -178.057 where: short stacking energy: -74.815 Base-Backbone interact. energy: 0.122 local terms energy: -78.882205 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -14.278 flat angles P-C4'-P energy: -9.637 tors. eta vs tors. theta energy: -17.634 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: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -174.835784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.835784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.835784 (E_RNA) where: Base-Base interactions energy: -94.011 where: short stacking energy: -45.525 Base-Backbone interact. energy: -0.134 local terms energy: -80.691341 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -4.297 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: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -122.531817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.531817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.531817 (E_RNA) where: Base-Base interactions energy: -42.645 where: short stacking energy: -41.370 Base-Backbone interact. energy: -0.226 local terms energy: -79.661094 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -11.820 tors. eta vs tors. theta energy: -10.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -113.495461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.495461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.495461 (E_RNA) where: Base-Base interactions energy: -46.493 where: short stacking energy: -36.513 Base-Backbone interact. energy: -0.274 local terms energy: -66.727813 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -399.876732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.876732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.876732 (E_RNA) where: Base-Base interactions energy: -274.511 where: short stacking energy: -120.618 Base-Backbone interact. energy: -0.042 local terms energy: -125.323820 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -16.372 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: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -380.155547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.155547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.155547 (E_RNA) where: Base-Base interactions energy: -258.341 where: short stacking energy: -118.309 Base-Backbone interact. energy: -0.051 local terms energy: -121.762894 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -34.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -389.830214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.830214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.830214 (E_RNA) where: Base-Base interactions energy: -268.843 where: short stacking energy: -124.620 Base-Backbone interact. energy: -0.400 local terms energy: -120.586368 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -37.735 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: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -372.995078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.995078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.995078 (E_RNA) where: Base-Base interactions energy: -256.180 where: short stacking energy: -113.208 Base-Backbone interact. energy: -0.002 local terms energy: -116.813385 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -357.218609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.218609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.218609 (E_RNA) where: Base-Base interactions energy: -241.863 where: short stacking energy: -114.150 Base-Backbone interact. energy: -0.015 local terms energy: -115.340871 where: bonds (distance) C4'-P energy: -17.278 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -15.021 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -338.945361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.945361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.945361 (E_RNA) where: Base-Base interactions energy: -224.840 where: short stacking energy: -100.842 Base-Backbone interact. energy: -1.497 local terms energy: -112.608458 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -34.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -289.445240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.445240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.445240 (E_RNA) where: Base-Base interactions energy: -189.275 where: short stacking energy: -76.705 Base-Backbone interact. energy: 2.512 local terms energy: -102.682439 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -21.195 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: 10 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -134.897632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.897632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.897632 (E_RNA) where: Base-Base interactions energy: -44.957 where: short stacking energy: -42.806 Base-Backbone interact. energy: -0.277 local terms energy: -89.663257 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -19.327 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -14.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -188.483060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.483060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.483060 (E_RNA) where: Base-Base interactions energy: -107.316 where: short stacking energy: -47.211 Base-Backbone interact. energy: -0.275 local terms energy: -80.891882 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -102.215798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.215798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.215798 (E_RNA) where: Base-Base interactions energy: -38.897 where: short stacking energy: -30.826 Base-Backbone interact. energy: -0.239 local terms energy: -63.079587 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -15.318 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -7.619 tors. eta vs tors. theta energy: -1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -399.496374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.496374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.496374 (E_RNA) where: Base-Base interactions energy: -269.965 where: short stacking energy: -128.026 Base-Backbone interact. energy: -0.293 local terms energy: -129.238376 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -19.904 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: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -379.737138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.737138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.737138 (E_RNA) where: Base-Base interactions energy: -245.995 where: short stacking energy: -108.536 Base-Backbone interact. energy: -0.070 local terms energy: -133.671392 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -380.341066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.341066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.341066 (E_RNA) where: Base-Base interactions energy: -257.283 where: short stacking energy: -114.830 Base-Backbone interact. energy: -0.286 local terms energy: -122.772017 where: bonds (distance) C4'-P energy: -15.460 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -19.199 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: 4, replica: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -374.435605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.435605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.435605 (E_RNA) where: Base-Base interactions energy: -261.006 where: short stacking energy: -119.222 Base-Backbone interact. energy: -0.012 local terms energy: -113.417124 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -17.503 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -35.475 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: 8 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -351.275893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.275893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.275893 (E_RNA) where: Base-Base interactions energy: -233.056 where: short stacking energy: -104.290 Base-Backbone interact. energy: -0.002 local terms energy: -118.217793 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -16.138 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -333.153652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.153652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.153652 (E_RNA) where: Base-Base interactions energy: -221.516 where: short stacking energy: -89.607 Base-Backbone interact. energy: -0.028 local terms energy: -111.609347 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -31.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -294.879934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.879934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.879934 (E_RNA) where: Base-Base interactions energy: -201.429 where: short stacking energy: -86.117 Base-Backbone interact. energy: -0.245 local terms energy: -93.205948 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -13.408 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -13.234 tors. eta vs tors. theta energy: -20.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -121.765713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.765713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.765713 (E_RNA) where: Base-Base interactions energy: -52.190 where: short stacking energy: -39.832 Base-Backbone interact. energy: 0.410 local terms energy: -69.985346 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -17.029 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -3.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -174.543692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.543692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.543692 (E_RNA) where: Base-Base interactions energy: -96.563 where: short stacking energy: -50.250 Base-Backbone interact. energy: -0.151 local terms energy: -77.829295 where: bonds (distance) C4'-P energy: -12.496 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -7.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -107.303740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.303740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.303740 (E_RNA) where: Base-Base interactions energy: -27.681 where: short stacking energy: -27.681 Base-Backbone interact. energy: -0.246 local terms energy: -79.376782 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -3.613 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: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -385.800237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.800237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.800237 (E_RNA) where: Base-Base interactions energy: -264.015 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.001 local terms energy: -121.784162 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -382.942973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.942973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.942973 (E_RNA) where: Base-Base interactions energy: -259.381 where: short stacking energy: -120.454 Base-Backbone interact. energy: -0.287 local terms energy: -123.275372 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -15.259 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: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -377.558014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.558014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.558014 (E_RNA) where: Base-Base interactions energy: -259.938 where: short stacking energy: -116.348 Base-Backbone interact. energy: -0.023 local terms energy: -117.596848 where: bonds (distance) C4'-P energy: -20.981 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: -34.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -379.447630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.447630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.447630 (E_RNA) where: Base-Base interactions energy: -268.549 where: short stacking energy: -120.254 Base-Backbone interact. energy: -0.003 local terms energy: -110.896472 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -19.360 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -359.870252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.870252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.870252 (E_RNA) where: Base-Base interactions energy: -244.072 where: short stacking energy: -112.003 Base-Backbone interact. energy: -0.160 local terms energy: -115.638017 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -23.111 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -315.694355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.694355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.694355 (E_RNA) where: Base-Base interactions energy: -201.733 where: short stacking energy: -87.928 Base-Backbone interact. energy: -0.036 local terms energy: -113.925026 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -25.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -340.345909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.345909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.345909 (E_RNA) where: Base-Base interactions energy: -235.146 where: short stacking energy: -96.674 Base-Backbone interact. energy: -0.134 local terms energy: -105.065977 where: bonds (distance) C4'-P energy: -16.756 bonds (distance) P-C4' energy: -15.223 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -17.409 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: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -239.084820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.084820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.084820 (E_RNA) where: Base-Base interactions energy: -154.903 where: short stacking energy: -62.735 Base-Backbone interact. energy: 4.563 local terms energy: -88.745429 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -19.069 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -16.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -127.803359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.803359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.803359 (E_RNA) where: Base-Base interactions energy: -48.837 where: short stacking energy: -42.984 Base-Backbone interact. energy: -0.125 local terms energy: -78.841676 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -9.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -98.258745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.258745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.258745 (E_RNA) where: Base-Base interactions energy: -31.228 where: short stacking energy: -28.313 Base-Backbone interact. energy: -1.326 local terms energy: -65.704817 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -4.950 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: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -391.693569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.693569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.693569 (E_RNA) where: Base-Base interactions energy: -264.355 where: short stacking energy: -114.565 Base-Backbone interact. energy: -0.649 local terms energy: -126.689732 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -36.701 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: 2, replica: 2 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -385.480545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.480545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.480545 (E_RNA) where: Base-Base interactions energy: -270.819 where: short stacking energy: -120.133 Base-Backbone interact. energy: -0.040 local terms energy: -114.621575 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -367.453240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.453240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.453240 (E_RNA) where: Base-Base interactions energy: -252.345 where: short stacking energy: -114.202 Base-Backbone interact. energy: -0.280 local terms energy: -114.828697 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -31.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -363.244819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.244819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.244819 (E_RNA) where: Base-Base interactions energy: -254.711 where: short stacking energy: -109.020 Base-Backbone interact. energy: -0.506 local terms energy: -108.027556 where: bonds (distance) C4'-P energy: -13.924 bonds (distance) P-C4' energy: -19.766 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -360.463965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.463965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.463965 (E_RNA) where: Base-Base interactions energy: -240.908 where: short stacking energy: -115.402 Base-Backbone interact. energy: -0.213 local terms energy: -119.342603 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -18.983 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: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -313.448409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.448409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.448409 (E_RNA) where: Base-Base interactions energy: -220.588 where: short stacking energy: -87.126 Base-Backbone interact. energy: -0.172 local terms energy: -92.688440 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -23.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -316.042387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.042387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.042387 (E_RNA) where: Base-Base interactions energy: -220.586 where: short stacking energy: -83.973 Base-Backbone interact. energy: -0.338 local terms energy: -95.118149 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -25.747 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: 140 Temperature: 1.250000 Total energy: -235.818538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.818538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.818538 (E_RNA) where: Base-Base interactions energy: -143.039 where: short stacking energy: -70.316 Base-Backbone interact. energy: -0.301 local terms energy: -92.478868 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -9.377 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: 9, replica: 9 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -111.288159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.288159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.288159 (E_RNA) where: Base-Base interactions energy: -34.343 where: short stacking energy: -34.343 Base-Backbone interact. energy: -0.469 local terms energy: -76.476827 where: bonds (distance) C4'-P energy: -18.539 bonds (distance) P-C4' energy: -20.369 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -12.940 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: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -103.720632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.720632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.720632 (E_RNA) where: Base-Base interactions energy: -38.083 where: short stacking energy: -35.672 Base-Backbone interact. energy: -0.453 local terms energy: -65.184294 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: 4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -397.603614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.603614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.603614 (E_RNA) where: Base-Base interactions energy: -269.199 where: short stacking energy: -122.188 Base-Backbone interact. energy: -1.158 local terms energy: -127.247281 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -34.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -399.689150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.689150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.689150 (E_RNA) where: Base-Base interactions energy: -268.007 where: short stacking energy: -124.139 Base-Backbone interact. energy: -0.046 local terms energy: -131.635485 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -39.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -373.633337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.633337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.633337 (E_RNA) where: Base-Base interactions energy: -253.795 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.074 local terms energy: -119.764458 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -36.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -372.664829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.664829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.664829 (E_RNA) where: Base-Base interactions energy: -254.054 where: short stacking energy: -116.408 Base-Backbone interact. energy: -0.069 local terms energy: -118.541411 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -16.448 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: 5, replica: 4 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -357.265280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.265280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.265280 (E_RNA) where: Base-Base interactions energy: -250.134 where: short stacking energy: -112.661 Base-Backbone interact. energy: -0.011 local terms energy: -107.120694 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -20.023 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -32.665 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: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -308.567568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.567568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.567568 (E_RNA) where: Base-Base interactions energy: -209.070 where: short stacking energy: -94.255 Base-Backbone interact. energy: -0.582 local terms energy: -98.916137 where: bonds (distance) C4'-P energy: -16.447 bonds (distance) P-C4' energy: -15.529 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -28.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -314.326097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.326097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.326097 (E_RNA) where: Base-Base interactions energy: -210.391 where: short stacking energy: -85.970 Base-Backbone interact. energy: -0.159 local terms energy: -103.775402 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -260.420440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.420440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.420440 (E_RNA) where: Base-Base interactions energy: -179.464 where: short stacking energy: -67.310 Base-Backbone interact. energy: -0.088 local terms energy: -80.868438 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -12.901 flat angles C4'-P-C4' energy: -20.301 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -134.299647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.299647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.299647 (E_RNA) where: Base-Base interactions energy: -45.803 where: short stacking energy: -44.133 Base-Backbone interact. energy: -0.193 local terms energy: -88.303030 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -106.435767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.435767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.435767 (E_RNA) where: Base-Base interactions energy: -44.476 where: short stacking energy: -30.660 Base-Backbone interact. energy: -0.409 local terms energy: -61.551308 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -9.840 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -393.344687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.344687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.344687 (E_RNA) where: Base-Base interactions energy: -266.681 where: short stacking energy: -120.480 Base-Backbone interact. energy: -0.351 local terms energy: -126.312541 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -20.092 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -389.077138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.077138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.077138 (E_RNA) where: Base-Base interactions energy: -256.294 where: short stacking energy: -116.291 Base-Backbone interact. energy: -0.356 local terms energy: -132.427034 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -28.186 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -383.339077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.339077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.339077 (E_RNA) where: Base-Base interactions energy: -265.735 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.500 local terms energy: -117.104350 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -23.521 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -31.620 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: 142 Temperature: 1.050000 Total energy: -371.080829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.080829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.080829 (E_RNA) where: Base-Base interactions energy: -245.018 where: short stacking energy: -104.861 Base-Backbone interact. energy: -2.228 local terms energy: -123.835300 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -371.014592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.014592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.014592 (E_RNA) where: Base-Base interactions energy: -258.108 where: short stacking energy: -117.559 Base-Backbone interact. energy: -0.904 local terms energy: -112.002325 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -328.300935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.300935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.300935 (E_RNA) where: Base-Base interactions energy: -212.375 where: short stacking energy: -103.711 Base-Backbone interact. energy: -0.103 local terms energy: -115.822682 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -31.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -318.491928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.491928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.491928 (E_RNA) where: Base-Base interactions energy: -217.394 where: short stacking energy: -87.686 Base-Backbone interact. energy: -0.282 local terms energy: -100.815262 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -8.880 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: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -255.589937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.589937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.589937 (E_RNA) where: Base-Base interactions energy: -157.378 where: short stacking energy: -71.933 Base-Backbone interact. energy: -1.154 local terms energy: -97.058311 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -123.694461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.694461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.694461 (E_RNA) where: Base-Base interactions energy: -47.939 where: short stacking energy: -37.864 Base-Backbone interact. energy: -0.709 local terms energy: -75.046308 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -16.139 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -8.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -121.493556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.493556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.493556 (E_RNA) where: Base-Base interactions energy: -42.347 where: short stacking energy: -41.470 Base-Backbone interact. energy: -0.341 local terms energy: -78.805024 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -15.650 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -395.437851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.437851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.437851 (E_RNA) where: Base-Base interactions energy: -266.610 where: short stacking energy: -123.962 Base-Backbone interact. energy: -0.011 local terms energy: -128.816645 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -37.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -382.292693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.292693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.292693 (E_RNA) where: Base-Base interactions energy: -255.967 where: short stacking energy: -115.046 Base-Backbone interact. energy: -0.025 local terms energy: -126.300818 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -378.890878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.890878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.890878 (E_RNA) where: Base-Base interactions energy: -252.922 where: short stacking energy: -109.933 Base-Backbone interact. energy: -1.003 local terms energy: -124.965737 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -364.676793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.676793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.676793 (E_RNA) where: Base-Base interactions energy: -247.054 where: short stacking energy: -101.414 Base-Backbone interact. energy: -0.123 local terms energy: -117.499957 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -22.034 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -30.361 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: 4 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -358.492279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.492279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.492279 (E_RNA) where: Base-Base interactions energy: -243.282 where: short stacking energy: -104.196 Base-Backbone interact. energy: -0.542 local terms energy: -114.668343 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -333.711942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.711942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.711942 (E_RNA) where: Base-Base interactions energy: -224.117 where: short stacking energy: -88.916 Base-Backbone interact. energy: -0.811 local terms energy: -108.783042 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.400 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -24.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -273.250503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.250503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.250503 (E_RNA) where: Base-Base interactions energy: -183.167 where: short stacking energy: -76.563 Base-Backbone interact. energy: 1.340 local terms energy: -91.423099 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -17.808 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: 143 Temperature: 1.250000 Total energy: -244.916696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.916696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.916696 (E_RNA) where: Base-Base interactions energy: -162.749 where: short stacking energy: -75.628 Base-Backbone interact. energy: 1.123 local terms energy: -83.291101 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -16.952 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -19.793 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: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -131.670143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.670143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.670143 (E_RNA) where: Base-Base interactions energy: -46.823 where: short stacking energy: -42.982 Base-Backbone interact. energy: -0.007 local terms energy: -84.840441 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -4.799 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: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -112.899491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.899491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.899491 (E_RNA) where: Base-Base interactions energy: -38.746 where: short stacking energy: -37.989 Base-Backbone interact. energy: -1.574 local terms energy: -72.579502 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -14.436 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -5.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -388.774579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.774579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.774579 (E_RNA) where: Base-Base interactions energy: -263.675 where: short stacking energy: -120.672 Base-Backbone interact. energy: -0.012 local terms energy: -125.087078 where: bonds (distance) C4'-P energy: -15.517 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -385.133319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.133319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.133319 (E_RNA) where: Base-Base interactions energy: -252.936 where: short stacking energy: -114.058 Base-Backbone interact. energy: -0.030 local terms energy: -132.167594 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -371.457251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.457251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.457251 (E_RNA) where: Base-Base interactions energy: -251.352 where: short stacking energy: -109.205 Base-Backbone interact. energy: -0.096 local terms energy: -120.009562 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -373.402803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.402803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.402803 (E_RNA) where: Base-Base interactions energy: -252.945 where: short stacking energy: -116.683 Base-Backbone interact. energy: -0.026 local terms energy: -120.432187 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -34.554 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: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -339.249097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.249097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.249097 (E_RNA) where: Base-Base interactions energy: -235.262 where: short stacking energy: -99.632 Base-Backbone interact. energy: -0.153 local terms energy: -103.834722 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -9.963 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -353.012575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.012575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.012575 (E_RNA) where: Base-Base interactions energy: -242.314 where: short stacking energy: -108.164 Base-Backbone interact. energy: -0.137 local terms energy: -110.561697 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -23.324 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -12.115 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: 7, replica: 6 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -275.685570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.685570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.685570 (E_RNA) where: Base-Base interactions energy: -176.283 where: short stacking energy: -69.015 Base-Backbone interact. energy: -0.160 local terms energy: -99.241923 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -21.405 flat angles P-C4'-P energy: -19.087 tors. eta vs tors. theta energy: -19.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -240.309526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.309526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.309526 (E_RNA) where: Base-Base interactions energy: -147.778 where: short stacking energy: -67.095 Base-Backbone interact. energy: -0.129 local terms energy: -92.403170 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -16.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -114.056511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.056511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.056511 (E_RNA) where: Base-Base interactions energy: -51.203 where: short stacking energy: -33.179 Base-Backbone interact. energy: -0.445 local terms energy: -62.408443 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -13.721 flat angles P-C4'-P energy: -7.826 tors. eta vs tors. theta energy: -3.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -115.798084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.798084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.798084 (E_RNA) where: Base-Base interactions energy: -45.294 where: short stacking energy: -32.862 Base-Backbone interact. energy: -0.277 local terms energy: -70.227528 where: bonds (distance) C4'-P energy: -17.871 bonds (distance) P-C4' energy: -19.801 flat angles C4'-P-C4' energy: -14.041 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -2.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -389.099973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.099973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.099973 (E_RNA) where: Base-Base interactions energy: -262.018 where: short stacking energy: -116.479 Base-Backbone interact. energy: -0.005 local terms energy: -127.077077 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -398.714549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.714549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.714549 (E_RNA) where: Base-Base interactions energy: -264.359 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.441 local terms energy: -133.914728 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -38.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -366.954330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.954330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.954330 (E_RNA) where: Base-Base interactions energy: -247.333 where: short stacking energy: -108.387 Base-Backbone interact. energy: -0.092 local terms energy: -119.529328 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -370.710875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.710875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.710875 (E_RNA) where: Base-Base interactions energy: -250.807 where: short stacking energy: -106.454 Base-Backbone interact. energy: -0.905 local terms energy: -118.999128 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -322.963939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.963939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.963939 (E_RNA) where: Base-Base interactions energy: -214.169 where: short stacking energy: -100.762 Base-Backbone interact. energy: -0.187 local terms energy: -108.608085 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -27.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -352.313277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.313277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.313277 (E_RNA) where: Base-Base interactions energy: -241.600 where: short stacking energy: -102.589 Base-Backbone interact. energy: -0.335 local terms energy: -110.377999 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -29.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -243.108377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.108377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.108377 (E_RNA) where: Base-Base interactions energy: -147.317 where: short stacking energy: -55.621 Base-Backbone interact. energy: -0.396 local terms energy: -95.394667 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -21.783 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -15.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -241.293316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.293316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.293316 (E_RNA) where: Base-Base interactions energy: -147.382 where: short stacking energy: -63.064 Base-Backbone interact. energy: -0.906 local terms energy: -93.005812 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -123.808906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.808906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.808906 (E_RNA) where: Base-Base interactions energy: -41.721 where: short stacking energy: -29.619 Base-Backbone interact. energy: -0.549 local terms energy: -81.538881 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -6.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -114.521348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.521348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.521348 (E_RNA) where: Base-Base interactions energy: -50.317 where: short stacking energy: -43.479 Base-Backbone interact. energy: 0.557 local terms energy: -64.760527 where: bonds (distance) C4'-P energy: -7.087 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -15.384 tors. eta vs tors. theta energy: -3.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -394.334147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.334147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.334147 (E_RNA) where: Base-Base interactions energy: -269.193 where: short stacking energy: -123.919 Base-Backbone interact. energy: -0.746 local terms energy: -124.395005 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -34.718 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: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -393.563430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.563430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.563430 (E_RNA) where: Base-Base interactions energy: -263.563 where: short stacking energy: -112.232 Base-Backbone interact. energy: -0.640 local terms energy: -129.360326 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -372.245517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.245517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.245517 (E_RNA) where: Base-Base interactions energy: -249.487 where: short stacking energy: -111.732 Base-Backbone interact. energy: -0.069 local terms energy: -122.689469 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -20.825 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -367.209442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.209442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.209442 (E_RNA) where: Base-Base interactions energy: -251.092 where: short stacking energy: -109.027 Base-Backbone interact. energy: -0.454 local terms energy: -115.663407 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -357.808814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.808814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.808814 (E_RNA) where: Base-Base interactions energy: -241.487 where: short stacking energy: -110.134 Base-Backbone interact. energy: -0.959 local terms energy: -115.362344 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -18.494 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: 146 Temperature: 1.150000 Total energy: -321.832531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.832531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.832531 (E_RNA) where: Base-Base interactions energy: -223.548 where: short stacking energy: -97.512 Base-Backbone interact. energy: 0.898 local terms energy: -99.182396 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -27.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -244.250880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.250880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.250880 (E_RNA) where: Base-Base interactions energy: -157.144 where: short stacking energy: -72.843 Base-Backbone interact. energy: -0.529 local terms energy: -86.578394 where: bonds (distance) C4'-P energy: -14.744 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -18.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -262.225205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.225205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.225205 (E_RNA) where: Base-Base interactions energy: -185.537 where: short stacking energy: -83.865 Base-Backbone interact. energy: -0.057 local terms energy: -76.631267 where: bonds (distance) C4'-P energy: -11.958 bonds (distance) P-C4' energy: -9.586 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -17.214 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: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -105.372264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.372264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.372264 (E_RNA) where: Base-Base interactions energy: -34.025 where: short stacking energy: -32.102 Base-Backbone interact. energy: -0.306 local terms energy: -71.041662 where: bonds (distance) C4'-P energy: -20.603 bonds (distance) P-C4' energy: -17.004 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -15.902 tors. eta vs tors. theta energy: 0.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -106.191125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.191125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.191125 (E_RNA) where: Base-Base interactions energy: -30.730 where: short stacking energy: -30.378 Base-Backbone interact. energy: -0.384 local terms energy: -75.077109 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -16.088 flat angles C4'-P-C4' energy: -14.328 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -1.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -384.738114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.738114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.738114 (E_RNA) where: Base-Base interactions energy: -265.663 where: short stacking energy: -123.052 Base-Backbone interact. energy: -0.414 local terms energy: -118.661130 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -389.701958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.701958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.701958 (E_RNA) where: Base-Base interactions energy: -272.621 where: short stacking energy: -120.294 Base-Backbone interact. energy: -2.093 local terms energy: -114.987911 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -13.763 tors. eta vs tors. theta energy: -37.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -374.537304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.537304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.537304 (E_RNA) where: Base-Base interactions energy: -259.311 where: short stacking energy: -113.953 Base-Backbone interact. energy: 0.568 local terms energy: -115.794552 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -32.571 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: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -363.296382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.296382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.296382 (E_RNA) where: Base-Base interactions energy: -247.216 where: short stacking energy: -105.476 Base-Backbone interact. energy: -0.726 local terms energy: -115.354111 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -14.444 tors. eta vs tors. theta energy: -33.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -358.456410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.456410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.456410 (E_RNA) where: Base-Base interactions energy: -242.517 where: short stacking energy: -113.940 Base-Backbone interact. energy: -0.010 local terms energy: -115.929831 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -17.334 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -15.157 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: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -312.559463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.559463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.559463 (E_RNA) where: Base-Base interactions energy: -213.676 where: short stacking energy: -103.220 Base-Backbone interact. energy: -0.183 local terms energy: -98.700381 where: bonds (distance) C4'-P energy: -13.223 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -267.072233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.072233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.072233 (E_RNA) where: Base-Base interactions energy: -171.309 where: short stacking energy: -86.338 Base-Backbone interact. energy: -0.143 local terms energy: -95.619669 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -17.281 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: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -239.723366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.723366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.723366 (E_RNA) where: Base-Base interactions energy: -160.149 where: short stacking energy: -66.118 Base-Backbone interact. energy: -0.238 local terms energy: -79.336435 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -13.319 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -12.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -107.611359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.611359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.611359 (E_RNA) where: Base-Base interactions energy: -40.482 where: short stacking energy: -32.908 Base-Backbone interact. energy: -0.110 local terms energy: -67.019727 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -3.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -109.600160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.600160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.600160 (E_RNA) where: Base-Base interactions energy: -38.229 where: short stacking energy: -36.279 Base-Backbone interact. energy: -0.818 local terms energy: -70.553169 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -14.343 flat angles P-C4'-P energy: -11.096 tors. eta vs tors. theta energy: -2.389 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: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -386.633001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.633001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.633001 (E_RNA) where: Base-Base interactions energy: -261.809 where: short stacking energy: -111.050 Base-Backbone interact. energy: 0.130 local terms energy: -124.953813 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -390.346580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.346580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.346580 (E_RNA) where: Base-Base interactions energy: -258.338 where: short stacking energy: -117.377 Base-Backbone interact. energy: -0.076 local terms energy: -131.932607 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -39.647 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: 4 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -380.487821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.487821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.487821 (E_RNA) where: Base-Base interactions energy: -260.267 where: short stacking energy: -116.169 Base-Backbone interact. energy: -0.001 local terms energy: -120.219425 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -21.392 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -37.531 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: 3 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -368.546073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.546073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.546073 (E_RNA) where: Base-Base interactions energy: -249.368 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.074 local terms energy: -119.104208 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -33.671 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: 5, replica: 2 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -361.398359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.398359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.398359 (E_RNA) where: Base-Base interactions energy: -245.715 where: short stacking energy: -102.262 Base-Backbone interact. energy: -0.002 local terms energy: -115.681471 where: bonds (distance) C4'-P energy: -20.655 bonds (distance) P-C4' energy: -25.227 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -30.758 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: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -353.058731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.058731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.058731 (E_RNA) where: Base-Base interactions energy: -239.101 where: short stacking energy: -115.183 Base-Backbone interact. energy: -0.017 local terms energy: -113.941197 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -278.216398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.216398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.216398 (E_RNA) where: Base-Base interactions energy: -194.544 where: short stacking energy: -78.245 Base-Backbone interact. energy: 0.525 local terms energy: -84.197317 where: bonds (distance) C4'-P energy: -14.341 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -20.247 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -18.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -258.625760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.625760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.625760 (E_RNA) where: Base-Base interactions energy: -167.830 where: short stacking energy: -79.124 Base-Backbone interact. energy: 0.535 local terms energy: -91.331263 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -17.882 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -24.188 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: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -111.211650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.211650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.211650 (E_RNA) where: Base-Base interactions energy: -33.846 where: short stacking energy: -29.757 Base-Backbone interact. energy: -0.184 local terms energy: -77.180997 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -16.447 flat angles P-C4'-P energy: -10.888 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: 148 Temperature: 1.350000 Total energy: -129.110727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.110727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.110727 (E_RNA) where: Base-Base interactions energy: -58.222 where: short stacking energy: -29.346 Base-Backbone interact. energy: -0.225 local terms energy: -70.663184 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -19.091 flat angles C4'-P-C4' energy: -12.489 flat angles P-C4'-P energy: -10.418 tors. eta vs tors. theta energy: -4.339 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: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -391.452219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.452219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.452219 (E_RNA) where: Base-Base interactions energy: -266.225 where: short stacking energy: -120.879 Base-Backbone interact. energy: -0.345 local terms energy: -124.882647 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -37.480 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: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -374.133866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.133866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.133866 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -117.293 Base-Backbone interact. energy: -0.124 local terms energy: -111.620488 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -31.363 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: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -380.646034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.646034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.646034 (E_RNA) where: Base-Base interactions energy: -254.272 where: short stacking energy: -107.147 Base-Backbone interact. energy: -0.698 local terms energy: -125.676675 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -349.758238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.758238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.758238 (E_RNA) where: Base-Base interactions energy: -236.154 where: short stacking energy: -107.137 Base-Backbone interact. energy: -1.295 local terms energy: -112.309077 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -15.627 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -31.947 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: 3 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -353.653724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.653724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.653724 (E_RNA) where: Base-Base interactions energy: -246.568 where: short stacking energy: -107.322 Base-Backbone interact. energy: -0.012 local terms energy: -107.073810 where: bonds (distance) C4'-P energy: -14.800 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -361.982779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.982779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.982779 (E_RNA) where: Base-Base interactions energy: -246.782 where: short stacking energy: -113.951 Base-Backbone interact. energy: -0.028 local terms energy: -115.172820 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -288.594419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.594419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.594419 (E_RNA) where: Base-Base interactions energy: -185.605 where: short stacking energy: -74.499 Base-Backbone interact. energy: -0.216 local terms energy: -102.773339 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -11.123 tors. eta vs tors. theta energy: -20.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -269.761204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.761204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.761204 (E_RNA) where: Base-Base interactions energy: -172.562 where: short stacking energy: -81.206 Base-Backbone interact. energy: -1.163 local terms energy: -96.036148 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -20.025 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -20.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -138.116910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.116910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.116910 (E_RNA) where: Base-Base interactions energy: -66.897 where: short stacking energy: -49.330 Base-Backbone interact. energy: -0.204 local terms energy: -71.016009 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -13.804 flat angles C4'-P-C4' energy: -15.136 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -12.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -116.721640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.721640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.721640 (E_RNA) where: Base-Base interactions energy: -42.397 where: short stacking energy: -38.224 Base-Backbone interact. energy: 0.777 local terms energy: -75.101616 where: bonds (distance) C4'-P energy: -15.778 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -390.347191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.347191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.347191 (E_RNA) where: Base-Base interactions energy: -267.337 where: short stacking energy: -125.009 Base-Backbone interact. energy: -0.086 local terms energy: -122.923712 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -25.138 flat angles P-C4'-P energy: -16.620 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: 2, replica: 4 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -375.370454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.370454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.370454 (E_RNA) where: Base-Base interactions energy: -250.397 where: short stacking energy: -120.255 Base-Backbone interact. energy: -0.085 local terms energy: -124.888589 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -377.183466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.183466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.183466 (E_RNA) where: Base-Base interactions energy: -261.146 where: short stacking energy: -113.579 Base-Backbone interact. energy: -0.006 local terms energy: -116.031504 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -15.930 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -19.601 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: 4, replica: 2 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -325.924789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.924789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.924789 (E_RNA) where: Base-Base interactions energy: -208.166 where: short stacking energy: -94.752 Base-Backbone interact. energy: -0.205 local terms energy: -117.553757 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -361.969543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.969543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.969543 (E_RNA) where: Base-Base interactions energy: -245.909 where: short stacking energy: -110.782 Base-Backbone interact. energy: -0.857 local terms energy: -115.203557 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -32.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -354.610837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.610837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.610837 (E_RNA) where: Base-Base interactions energy: -243.888 where: short stacking energy: -104.054 Base-Backbone interact. energy: -0.646 local terms energy: -110.077181 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -30.870 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: 7, replica: 5 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -295.104909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.104909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.104909 (E_RNA) where: Base-Base interactions energy: -194.752 where: short stacking energy: -82.785 Base-Backbone interact. energy: -1.398 local terms energy: -98.955225 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -9.945 tors. eta vs tors. theta energy: -25.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -272.389353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.389353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.389353 (E_RNA) where: Base-Base interactions energy: -197.557 where: short stacking energy: -83.248 Base-Backbone interact. energy: -0.246 local terms energy: -74.585678 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -14.031 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -6.593 tors. eta vs tors. theta energy: -18.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -107.371244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.371244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.371244 (E_RNA) where: Base-Base interactions energy: -29.697 where: short stacking energy: -25.745 Base-Backbone interact. energy: 0.070 local terms energy: -77.744044 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -12.161 tors. eta vs tors. theta energy: 2.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -103.196055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.196055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.196055 (E_RNA) where: Base-Base interactions energy: -36.737 where: short stacking energy: -30.956 Base-Backbone interact. energy: 0.512 local terms energy: -66.971121 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: 3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -397.358158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.358158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.358158 (E_RNA) where: Base-Base interactions energy: -270.266 where: short stacking energy: -119.587 Base-Backbone interact. energy: -0.051 local terms energy: -127.041667 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -15.908 tors. eta vs tors. theta energy: -35.887 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -381.810418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.810418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.810418 (E_RNA) where: Base-Base interactions energy: -259.079 where: short stacking energy: -115.976 Base-Backbone interact. energy: -0.075 local terms energy: -122.656344 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -24.474 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -380.617831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.617831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.617831 (E_RNA) where: Base-Base interactions energy: -260.990 where: short stacking energy: -122.897 Base-Backbone interact. energy: -0.035 local terms energy: -119.592910 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -26.273 flat angles P-C4'-P energy: -18.869 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: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -372.800947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.800947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.800947 (E_RNA) where: Base-Base interactions energy: -252.732 where: short stacking energy: -111.068 Base-Backbone interact. energy: -1.628 local terms energy: -118.440768 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -18.999 tors. eta vs tors. theta energy: -35.064 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: 5, replica: 2 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -337.214101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.214101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.214101 (E_RNA) where: Base-Base interactions energy: -229.543 where: short stacking energy: -110.506 Base-Backbone interact. energy: -0.240 local terms energy: -107.430760 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -15.464 tors. eta vs tors. theta energy: -28.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -335.160400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.160400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.160400 (E_RNA) where: Base-Base interactions energy: -228.017 where: short stacking energy: -97.762 Base-Backbone interact. energy: -0.002 local terms energy: -107.141161 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -303.107155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.107155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.107155 (E_RNA) where: Base-Base interactions energy: -207.058 where: short stacking energy: -73.227 Base-Backbone interact. energy: -0.366 local terms energy: -95.683657 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -23.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -306.007963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.007963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.007963 (E_RNA) where: Base-Base interactions energy: -209.504 where: short stacking energy: -88.172 Base-Backbone interact. energy: -0.388 local terms energy: -96.115659 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -10.419 tors. eta vs tors. theta energy: -28.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -118.098840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.098840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.098840 (E_RNA) where: Base-Base interactions energy: -45.253 where: short stacking energy: -41.186 Base-Backbone interact. energy: -0.367 local terms energy: -72.479194 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -11.488 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: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -119.158689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.158689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.158689 (E_RNA) where: Base-Base interactions energy: -47.691 where: short stacking energy: -47.691 Base-Backbone interact. energy: -2.031 local terms energy: -69.436894 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -23.679 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: -8.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -397.195899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.195899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.195899 (E_RNA) where: Base-Base interactions energy: -267.122 where: short stacking energy: -122.551 Base-Backbone interact. energy: -2.079 local terms energy: -127.994824 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -39.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -391.036787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.036787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.036787 (E_RNA) where: Base-Base interactions energy: -258.967 where: short stacking energy: -115.739 Base-Backbone interact. energy: 0.096 local terms energy: -132.166309 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -24.925 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -387.543162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.543162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.543162 (E_RNA) where: Base-Base interactions energy: -258.974 where: short stacking energy: -120.587 Base-Backbone interact. energy: -1.502 local terms energy: -127.067283 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -38.610 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: 3 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -378.033677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.033677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.033677 (E_RNA) where: Base-Base interactions energy: -261.131 where: short stacking energy: -117.804 Base-Backbone interact. energy: 0.281 local terms energy: -117.183351 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -34.222 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: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -360.255754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.255754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.255754 (E_RNA) where: Base-Base interactions energy: -241.614 where: short stacking energy: -105.424 Base-Backbone interact. energy: 3.687 local terms energy: -122.328451 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -339.023304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.023304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.023304 (E_RNA) where: Base-Base interactions energy: -226.441 where: short stacking energy: -108.822 Base-Backbone interact. energy: -0.307 local terms energy: -112.275458 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -311.621445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.621445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.621445 (E_RNA) where: Base-Base interactions energy: -210.392 where: short stacking energy: -83.876 Base-Backbone interact. energy: -0.303 local terms energy: -100.927400 where: bonds (distance) C4'-P energy: -15.073 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: -25.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -296.419874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.419874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.419874 (E_RNA) where: Base-Base interactions energy: -197.786 where: short stacking energy: -82.077 Base-Backbone interact. energy: -0.250 local terms energy: -98.384005 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -114.477709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.477709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.477709 (E_RNA) where: Base-Base interactions energy: -33.591 where: short stacking energy: -33.389 Base-Backbone interact. energy: 2.273 local terms energy: -83.159861 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -23.613 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -6.693 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: 10, replica: 10 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -108.811102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.811102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.811102 (E_RNA) where: Base-Base interactions energy: -39.292 where: short stacking energy: -36.397 Base-Backbone interact. energy: -0.102 local terms energy: -69.416977 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -10.517 flat angles C4'-P-C4' energy: -11.804 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -6.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -398.321553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.321553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.321553 (E_RNA) where: Base-Base interactions energy: -274.585 where: short stacking energy: -126.871 Base-Backbone interact. energy: -0.034 local terms energy: -123.701985 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -374.283804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.283804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.283804 (E_RNA) where: Base-Base interactions energy: -250.148 where: short stacking energy: -114.221 Base-Backbone interact. energy: -0.001 local terms energy: -124.134838 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -16.772 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: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -380.797573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.797573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.797573 (E_RNA) where: Base-Base interactions energy: -264.505 where: short stacking energy: -119.706 Base-Backbone interact. energy: 1.420 local terms energy: -117.712345 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -15.768 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -379.238209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.238209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.238209 (E_RNA) where: Base-Base interactions energy: -255.076 where: short stacking energy: -115.768 Base-Backbone interact. energy: -0.501 local terms energy: -123.662017 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -16.435 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: 5, replica: 3 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -375.758850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.758850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.758850 (E_RNA) where: Base-Base interactions energy: -256.326 where: short stacking energy: -103.468 Base-Backbone interact. energy: -2.099 local terms energy: -117.333349 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -352.451548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.451548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.451548 (E_RNA) where: Base-Base interactions energy: -237.657 where: short stacking energy: -103.275 Base-Backbone interact. energy: -0.051 local terms energy: -114.743475 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -33.784 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: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -320.619569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.619569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.619569 (E_RNA) where: Base-Base interactions energy: -221.200 where: short stacking energy: -83.898 Base-Backbone interact. energy: 0.030 local terms energy: -99.448712 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -11.992 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -295.862909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.862909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.862909 (E_RNA) where: Base-Base interactions energy: -198.521 where: short stacking energy: -74.811 Base-Backbone interact. energy: -1.109 local terms energy: -96.232733 where: bonds (distance) C4'-P energy: -17.818 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -7.204 tors. eta vs tors. theta energy: -21.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -109.466702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.466702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.466702 (E_RNA) where: Base-Base interactions energy: -40.356 where: short stacking energy: -34.170 Base-Backbone interact. energy: -0.368 local terms energy: -68.742240 where: bonds (distance) C4'-P energy: -13.564 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -13.905 flat angles P-C4'-P energy: -15.205 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: 10, replica: 10 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -113.195768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.195768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.195768 (E_RNA) where: Base-Base interactions energy: -52.209 where: short stacking energy: -28.372 Base-Backbone interact. energy: 6.624 local terms energy: -67.610893 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -14.801 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: -1.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -390.050694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.050694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.050694 (E_RNA) where: Base-Base interactions energy: -263.699 where: short stacking energy: -114.978 Base-Backbone interact. energy: -0.122 local terms energy: -126.229748 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -37.665 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: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -383.070926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.070926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.070926 (E_RNA) where: Base-Base interactions energy: -254.006 where: short stacking energy: -111.878 Base-Backbone interact. energy: -0.018 local terms energy: -129.046785 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -381.047083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.047083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.047083 (E_RNA) where: Base-Base interactions energy: -260.739 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.005 local terms energy: -120.302426 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -13.124 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -365.468710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.468710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.468710 (E_RNA) where: Base-Base interactions energy: -248.909 where: short stacking energy: -112.616 Base-Backbone interact. energy: -0.002 local terms energy: -116.557749 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -25.052 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -31.141 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: 154 Temperature: 1.100000 Total energy: -355.260983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.260983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.260983 (E_RNA) where: Base-Base interactions energy: -245.374 where: short stacking energy: -106.500 Base-Backbone interact. energy: -0.034 local terms energy: -109.852207 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -352.329132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.329132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.329132 (E_RNA) where: Base-Base interactions energy: -240.379 where: short stacking energy: -107.068 Base-Backbone interact. energy: -0.511 local terms energy: -111.438945 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -33.971 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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -317.934988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.934988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.934988 (E_RNA) where: Base-Base interactions energy: -225.999 where: short stacking energy: -89.718 Base-Backbone interact. energy: -0.036 local terms energy: -91.899464 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -14.546 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -13.356 tors. eta vs tors. theta energy: -27.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -295.378426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.378426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.378426 (E_RNA) where: Base-Base interactions energy: -205.652 where: short stacking energy: -72.593 Base-Backbone interact. energy: -0.247 local terms energy: -89.479534 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -11.762 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: 10 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -116.688620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.688620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.688620 (E_RNA) where: Base-Base interactions energy: -45.353 where: short stacking energy: -44.284 Base-Backbone interact. energy: -0.128 local terms energy: -71.207702 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -7.084 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -105.296168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.296168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.296168 (E_RNA) where: Base-Base interactions energy: -37.757 where: short stacking energy: -31.649 Base-Backbone interact. energy: -0.359 local terms energy: -67.180510 where: bonds (distance) C4'-P energy: -20.419 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -15.927 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -0.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -384.688203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.688203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.688203 (E_RNA) where: Base-Base interactions energy: -264.907 where: short stacking energy: -112.983 Base-Backbone interact. energy: -0.073 local terms energy: -119.707739 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -25.278 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -13.282 tors. eta vs tors. theta energy: -30.706 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: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -390.370337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.370337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.370337 (E_RNA) where: Base-Base interactions energy: -265.024 where: short stacking energy: -125.885 Base-Backbone interact. energy: -0.747 local terms energy: -124.599130 where: bonds (distance) C4'-P energy: -14.986 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -38.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -371.229090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.229090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.229090 (E_RNA) where: Base-Base interactions energy: -261.324 where: short stacking energy: -110.622 Base-Backbone interact. energy: -1.014 local terms energy: -108.891773 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -39.111 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: 7 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -371.506354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.506354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.506354 (E_RNA) where: Base-Base interactions energy: -256.881 where: short stacking energy: -116.438 Base-Backbone interact. energy: -0.730 local terms energy: -113.895483 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -20.474 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -13.228 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -366.784881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.784881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.784881 (E_RNA) where: Base-Base interactions energy: -253.366 where: short stacking energy: -112.922 Base-Backbone interact. energy: -0.043 local terms energy: -113.376168 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -13.828 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -315.850899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.850899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.850899 (E_RNA) where: Base-Base interactions energy: -214.128 where: short stacking energy: -99.600 Base-Backbone interact. energy: -0.680 local terms energy: -101.043283 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -28.029 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: 7, replica: 6 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -308.958439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.958439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.958439 (E_RNA) where: Base-Base interactions energy: -205.726 where: short stacking energy: -85.460 Base-Backbone interact. energy: -0.686 local terms energy: -102.546928 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -29.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -294.280656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.280656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.280656 (E_RNA) where: Base-Base interactions energy: -212.770 where: short stacking energy: -80.027 Base-Backbone interact. energy: -0.594 local terms energy: -80.916782 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -23.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -102.862910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.862910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.862910 (E_RNA) where: Base-Base interactions energy: -33.975 where: short stacking energy: -29.696 Base-Backbone interact. energy: -0.749 local terms energy: -68.138973 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -8.719 tors. eta vs tors. theta energy: 7.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -103.807637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.807637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.807637 (E_RNA) where: Base-Base interactions energy: -33.071 where: short stacking energy: -33.071 Base-Backbone interact. energy: 0.643 local terms energy: -71.379565 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -19.958 flat angles C4'-P-C4' energy: -18.061 flat angles P-C4'-P energy: -7.380 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -391.147930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.147930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.147930 (E_RNA) where: Base-Base interactions energy: -266.501 where: short stacking energy: -117.175 Base-Backbone interact. energy: -0.038 local terms energy: -124.609572 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -34.686 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: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -372.969107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.969107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.969107 (E_RNA) where: Base-Base interactions energy: -256.054 where: short stacking energy: -110.885 Base-Backbone interact. energy: -0.078 local terms energy: -116.837635 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -27.959 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -29.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -372.095735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.095735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.095735 (E_RNA) where: Base-Base interactions energy: -253.654 where: short stacking energy: -106.675 Base-Backbone interact. energy: -0.228 local terms energy: -118.213723 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -375.023366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.023366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.023366 (E_RNA) where: Base-Base interactions energy: -257.077 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.455 local terms energy: -117.491127 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -13.880 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -340.545536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.545536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.545536 (E_RNA) where: Base-Base interactions energy: -229.565 where: short stacking energy: -98.564 Base-Backbone interact. energy: 0.621 local terms energy: -111.601197 where: bonds (distance) C4'-P energy: -16.083 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -31.074 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: 2 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -308.390424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.390424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.390424 (E_RNA) where: Base-Base interactions energy: -205.264 where: short stacking energy: -94.756 Base-Backbone interact. energy: -0.191 local terms energy: -102.935049 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -16.394 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -26.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -303.224193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.224193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.224193 (E_RNA) where: Base-Base interactions energy: -205.403 where: short stacking energy: -88.886 Base-Backbone interact. energy: -0.233 local terms energy: -97.589149 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -296.962628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.962628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.962628 (E_RNA) where: Base-Base interactions energy: -196.558 where: short stacking energy: -89.730 Base-Backbone interact. energy: -0.295 local terms energy: -100.109535 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -25.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -139.859362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.859362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.859362 (E_RNA) where: Base-Base interactions energy: -63.998 where: short stacking energy: -43.221 Base-Backbone interact. energy: -0.354 local terms energy: -75.507924 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: 0.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -123.270398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.270398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.270398 (E_RNA) where: Base-Base interactions energy: -66.636 where: short stacking energy: -35.487 Base-Backbone interact. energy: -0.243 local terms energy: -56.391269 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -16.150 flat angles C4'-P-C4' energy: -13.033 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: 0.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -381.932995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.932995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.932995 (E_RNA) where: Base-Base interactions energy: -262.760 where: short stacking energy: -104.134 Base-Backbone interact. energy: -0.124 local terms energy: -119.049704 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -33.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -369.786085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.786085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.786085 (E_RNA) where: Base-Base interactions energy: -253.265 where: short stacking energy: -104.495 Base-Backbone interact. energy: -0.707 local terms energy: -115.814079 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -15.904 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: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -376.355263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.355263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.355263 (E_RNA) where: Base-Base interactions energy: -254.761 where: short stacking energy: -116.162 Base-Backbone interact. energy: -0.006 local terms energy: -121.588955 where: bonds (distance) C4'-P energy: -18.239 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -373.924429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.924429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.924429 (E_RNA) where: Base-Base interactions energy: -247.370 where: short stacking energy: -111.211 Base-Backbone interact. energy: 0.674 local terms energy: -127.228559 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -34.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -343.211099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.211099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.211099 (E_RNA) where: Base-Base interactions energy: -224.736 where: short stacking energy: -97.290 Base-Backbone interact. energy: -0.417 local terms energy: -118.058320 where: bonds (distance) C4'-P energy: -18.609 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -300.440439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.440439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.440439 (E_RNA) where: Base-Base interactions energy: -199.140 where: short stacking energy: -73.910 Base-Backbone interact. energy: -0.494 local terms energy: -100.806020 where: bonds (distance) C4'-P energy: -18.199 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -22.972 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: 7, replica: 2 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -297.302675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.302675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.302675 (E_RNA) where: Base-Base interactions energy: -194.734 where: short stacking energy: -84.726 Base-Backbone interact. energy: -0.374 local terms energy: -102.195025 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -21.705 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -20.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -287.760875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.760875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.760875 (E_RNA) where: Base-Base interactions energy: -193.347 where: short stacking energy: -78.764 Base-Backbone interact. energy: -1.544 local terms energy: -92.869583 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -12.378 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -137.464153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.464153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.464153 (E_RNA) where: Base-Base interactions energy: -59.066 where: short stacking energy: -42.939 Base-Backbone interact. energy: -0.191 local terms energy: -78.206520 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -16.081 flat angles P-C4'-P energy: -6.203 tors. eta vs tors. theta energy: -7.298 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: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -114.388881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.388881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.388881 (E_RNA) where: Base-Base interactions energy: -46.594 where: short stacking energy: -40.092 Base-Backbone interact. energy: -0.135 local terms energy: -67.659734 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -17.417 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: 2.065 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: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -385.056064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.056064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.056064 (E_RNA) where: Base-Base interactions energy: -267.667 where: short stacking energy: -121.407 Base-Backbone interact. energy: -0.046 local terms energy: -117.343428 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -18.358 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: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -379.252197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.252197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.252197 (E_RNA) where: Base-Base interactions energy: -258.357 where: short stacking energy: -119.569 Base-Backbone interact. energy: -0.596 local terms energy: -120.299525 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -382.923642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.923642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.923642 (E_RNA) where: Base-Base interactions energy: -264.326 where: short stacking energy: -114.536 Base-Backbone interact. energy: -0.047 local terms energy: -118.550519 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -21.900 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -383.046772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.046772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.046772 (E_RNA) where: Base-Base interactions energy: -256.957 where: short stacking energy: -117.382 Base-Backbone interact. energy: -0.126 local terms energy: -125.964325 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -36.645 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: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -317.111666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.111666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.111666 (E_RNA) where: Base-Base interactions energy: -215.563 where: short stacking energy: -88.477 Base-Backbone interact. energy: -0.264 local terms energy: -101.285130 where: bonds (distance) C4'-P energy: -26.257 bonds (distance) P-C4' energy: -18.541 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -22.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -333.738781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.738781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.738781 (E_RNA) where: Base-Base interactions energy: -224.925 where: short stacking energy: -103.057 Base-Backbone interact. energy: -0.611 local terms energy: -108.202589 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -25.579 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -28.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -313.169902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.169902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.169902 (E_RNA) where: Base-Base interactions energy: -208.787 where: short stacking energy: -92.281 Base-Backbone interact. energy: -0.204 local terms energy: -104.179153 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -15.888 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -31.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -294.689333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.689333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.689333 (E_RNA) where: Base-Base interactions energy: -195.448 where: short stacking energy: -83.729 Base-Backbone interact. energy: -0.412 local terms energy: -98.829439 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -16.645 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -17.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -122.768010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.768010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.768010 (E_RNA) where: Base-Base interactions energy: -49.564 where: short stacking energy: -46.980 Base-Backbone interact. energy: -0.406 local terms energy: -72.798106 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -21.594 flat angles P-C4'-P energy: -8.643 tors. eta vs tors. theta energy: -7.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -109.946004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.946004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.946004 (E_RNA) where: Base-Base interactions energy: -42.687 where: short stacking energy: -33.481 Base-Backbone interact. energy: -0.101 local terms energy: -67.157442 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -22.962 flat angles C4'-P-C4' energy: -9.945 flat angles P-C4'-P energy: -8.362 tors. eta vs tors. theta energy: -7.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -382.485432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.485432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.485432 (E_RNA) where: Base-Base interactions energy: -262.832 where: short stacking energy: -123.022 Base-Backbone interact. energy: 0.193 local terms energy: -119.846473 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -14.989 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: 2, replica: 1 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -380.435383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.435383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.435383 (E_RNA) where: Base-Base interactions energy: -262.177 where: short stacking energy: -112.558 Base-Backbone interact. energy: -0.259 local terms energy: -117.999406 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -15.634 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: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -384.601932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.601932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.601932 (E_RNA) where: Base-Base interactions energy: -261.917 where: short stacking energy: -115.969 Base-Backbone interact. energy: -0.700 local terms energy: -121.984822 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -357.917578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.917578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.917578 (E_RNA) where: Base-Base interactions energy: -243.879 where: short stacking energy: -112.125 Base-Backbone interact. energy: -0.558 local terms energy: -113.480772 where: bonds (distance) C4'-P energy: -15.893 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -15.484 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: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -316.283712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.283712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.283712 (E_RNA) where: Base-Base interactions energy: -216.165 where: short stacking energy: -88.774 Base-Backbone interact. energy: 1.222 local terms energy: -101.340919 where: bonds (distance) C4'-P energy: -16.635 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -21.001 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -26.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -319.110937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.110937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.110937 (E_RNA) where: Base-Base interactions energy: -214.479 where: short stacking energy: -85.642 Base-Backbone interact. energy: -1.376 local terms energy: -103.256030 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -22.407 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: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -348.821342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.821342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.821342 (E_RNA) where: Base-Base interactions energy: -234.924 where: short stacking energy: -107.525 Base-Backbone interact. energy: -1.052 local terms energy: -112.845621 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -14.035 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: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -299.007259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.007259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.007259 (E_RNA) where: Base-Base interactions energy: -196.785 where: short stacking energy: -86.454 Base-Backbone interact. energy: -0.321 local terms energy: -101.901186 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -107.820146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.820146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.820146 (E_RNA) where: Base-Base interactions energy: -41.783 where: short stacking energy: -37.974 Base-Backbone interact. energy: -0.743 local terms energy: -65.293764 where: bonds (distance) C4'-P energy: -14.062 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: 3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -99.693647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.693647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.693647 (E_RNA) where: Base-Base interactions energy: -31.961 where: short stacking energy: -26.454 Base-Backbone interact. energy: -1.185 local terms energy: -66.547272 where: bonds (distance) C4'-P energy: -14.355 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -17.952 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: 1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -392.574439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.574439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.574439 (E_RNA) where: Base-Base interactions energy: -267.146 where: short stacking energy: -118.792 Base-Backbone interact. energy: -0.306 local terms energy: -125.122775 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -387.830752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.830752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.830752 (E_RNA) where: Base-Base interactions energy: -259.036 where: short stacking energy: -113.855 Base-Backbone interact. energy: -1.030 local terms energy: -127.764489 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -383.750706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.750706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.750706 (E_RNA) where: Base-Base interactions energy: -256.379 where: short stacking energy: -113.815 Base-Backbone interact. energy: -1.204 local terms energy: -126.167702 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -366.884155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.884155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.884155 (E_RNA) where: Base-Base interactions energy: -247.587 where: short stacking energy: -111.090 Base-Backbone interact. energy: -0.565 local terms energy: -118.732281 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -32.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -304.934708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.934708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.934708 (E_RNA) where: Base-Base interactions energy: -211.232 where: short stacking energy: -82.408 Base-Backbone interact. energy: -0.553 local terms energy: -93.149599 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -18.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -310.686907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.686907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.686907 (E_RNA) where: Base-Base interactions energy: -216.158 where: short stacking energy: -90.269 Base-Backbone interact. energy: -0.039 local terms energy: -94.489698 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -15.716 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -24.674 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: 2 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -318.758433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.758433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.758433 (E_RNA) where: Base-Base interactions energy: -210.838 where: short stacking energy: -100.713 Base-Backbone interact. energy: -0.616 local terms energy: -107.305082 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -24.423 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -333.359784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.359784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.359784 (E_RNA) where: Base-Base interactions energy: -223.303 where: short stacking energy: -101.117 Base-Backbone interact. energy: -0.040 local terms energy: -110.017158 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -13.049 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -30.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -112.410442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.410442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.410442 (E_RNA) where: Base-Base interactions energy: -54.992 where: short stacking energy: -43.101 Base-Backbone interact. energy: -0.670 local terms energy: -56.748390 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -11.773 flat angles P-C4'-P energy: -12.457 tors. eta vs tors. theta energy: -3.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -100.001260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.001260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.001260 (E_RNA) where: Base-Base interactions energy: -41.938 where: short stacking energy: -34.366 Base-Backbone interact. energy: -0.704 local terms energy: -57.359475 where: bonds (distance) C4'-P energy: -15.986 bonds (distance) P-C4' energy: -16.469 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: 0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -389.912010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.912010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.912010 (E_RNA) where: Base-Base interactions energy: -263.689 where: short stacking energy: -114.693 Base-Backbone interact. energy: -0.001 local terms energy: -126.222575 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -12.639 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -386.900838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.900838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.900838 (E_RNA) where: Base-Base interactions energy: -269.375 where: short stacking energy: -114.484 Base-Backbone interact. energy: -0.197 local terms energy: -117.329024 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -19.124 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -34.124 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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -381.427562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.427562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.427562 (E_RNA) where: Base-Base interactions energy: -253.874 where: short stacking energy: -114.816 Base-Backbone interact. energy: -0.580 local terms energy: -126.973559 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -32.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -366.897369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.897369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.897369 (E_RNA) where: Base-Base interactions energy: -250.324 where: short stacking energy: -111.883 Base-Backbone interact. energy: 1.115 local terms energy: -117.688799 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -15.865 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -334.869316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.869316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.869316 (E_RNA) where: Base-Base interactions energy: -228.800 where: short stacking energy: -88.978 Base-Backbone interact. energy: -0.235 local terms energy: -105.834999 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -304.377961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.377961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.377961 (E_RNA) where: Base-Base interactions energy: -211.367 where: short stacking energy: -89.669 Base-Backbone interact. energy: -0.123 local terms energy: -92.888482 where: bonds (distance) C4'-P energy: -8.167 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -328.411583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.411583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.411583 (E_RNA) where: Base-Base interactions energy: -218.472 where: short stacking energy: -102.239 Base-Backbone interact. energy: -0.401 local terms energy: -109.538092 where: bonds (distance) C4'-P energy: -20.089 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -29.725 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: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -318.500584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.500584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.500584 (E_RNA) where: Base-Base interactions energy: -218.682 where: short stacking energy: -100.277 Base-Backbone interact. energy: -0.027 local terms energy: -99.791853 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -18.550 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: 9, replica: 9 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -123.956135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.956135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.956135 (E_RNA) where: Base-Base interactions energy: -48.329 where: short stacking energy: -46.574 Base-Backbone interact. energy: 0.649 local terms energy: -76.275827 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -12.874 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -9.278 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -109.242615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.242615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.242615 (E_RNA) where: Base-Base interactions energy: -43.675 where: short stacking energy: -32.072 Base-Backbone interact. energy: -0.224 local terms energy: -65.344207 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -20.163 flat angles P-C4'-P energy: -7.150 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: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -403.199266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.199266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.199266 (E_RNA) where: Base-Base interactions energy: -269.237 where: short stacking energy: -123.627 Base-Backbone interact. energy: -0.465 local terms energy: -133.497551 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -40.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -382.870117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.870117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.870117 (E_RNA) where: Base-Base interactions energy: -255.965 where: short stacking energy: -120.629 Base-Backbone interact. energy: -0.013 local terms energy: -126.891647 where: bonds (distance) C4'-P energy: -25.290 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.835 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -383.006237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.006237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.006237 (E_RNA) where: Base-Base interactions energy: -255.825 where: short stacking energy: -115.395 Base-Backbone interact. energy: -0.071 local terms energy: -127.110701 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -378.875956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.875956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.875956 (E_RNA) where: Base-Base interactions energy: -259.533 where: short stacking energy: -122.028 Base-Backbone interact. energy: -0.004 local terms energy: -119.338605 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -37.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -333.584559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.584559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.584559 (E_RNA) where: Base-Base interactions energy: -225.135 where: short stacking energy: -101.394 Base-Backbone interact. energy: -1.719 local terms energy: -106.730627 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -313.183927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.183927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.183927 (E_RNA) where: Base-Base interactions energy: -216.338 where: short stacking energy: -91.099 Base-Backbone interact. energy: -0.758 local terms energy: -96.087639 where: bonds (distance) C4'-P energy: -9.601 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -26.362 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: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -310.391534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.391534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.391534 (E_RNA) where: Base-Base interactions energy: -200.430 where: short stacking energy: -87.582 Base-Backbone interact. energy: -1.140 local terms energy: -108.822020 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -30.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -341.265155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.265155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.265155 (E_RNA) where: Base-Base interactions energy: -229.023 where: short stacking energy: -104.980 Base-Backbone interact. energy: -0.136 local terms energy: -112.106203 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -111.396782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.396782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.396782 (E_RNA) where: Base-Base interactions energy: -37.711 where: short stacking energy: -32.744 Base-Backbone interact. energy: -0.671 local terms energy: -73.014749 where: bonds (distance) C4'-P energy: -18.652 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -17.183 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -129.747887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.747887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.747887 (E_RNA) where: Base-Base interactions energy: -49.020 where: short stacking energy: -45.541 Base-Backbone interact. energy: -0.031 local terms energy: -80.696233 where: bonds (distance) C4'-P energy: -17.217 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -394.376306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.376306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.376306 (E_RNA) where: Base-Base interactions energy: -266.094 where: short stacking energy: -113.176 Base-Backbone interact. energy: -1.290 local terms energy: -126.991785 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -375.474066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.474066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.474066 (E_RNA) where: Base-Base interactions energy: -266.402 where: short stacking energy: -119.858 Base-Backbone interact. energy: -0.335 local terms energy: -108.736662 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -37.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -376.172153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.172153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.172153 (E_RNA) where: Base-Base interactions energy: -252.194 where: short stacking energy: -106.868 Base-Backbone interact. energy: -0.413 local terms energy: -123.565744 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -18.849 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: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -372.313976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.313976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.313976 (E_RNA) where: Base-Base interactions energy: -255.938 where: short stacking energy: -109.427 Base-Backbone interact. energy: 0.008 local terms energy: -116.383714 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -13.945 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: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -330.405186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.405186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.405186 (E_RNA) where: Base-Base interactions energy: -226.037 where: short stacking energy: -90.527 Base-Backbone interact. energy: -0.345 local terms energy: -104.023395 where: bonds (distance) C4'-P energy: -15.850 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -12.342 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -310.127618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.127618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.127618 (E_RNA) where: Base-Base interactions energy: -208.918 where: short stacking energy: -91.475 Base-Backbone interact. energy: -0.283 local terms energy: -100.927291 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -313.628863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.628863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.628863 (E_RNA) where: Base-Base interactions energy: -218.384 where: short stacking energy: -93.186 Base-Backbone interact. energy: -0.227 local terms energy: -95.018587 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -22.982 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: 3 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -336.061917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.061917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.061917 (E_RNA) where: Base-Base interactions energy: -232.399 where: short stacking energy: -104.383 Base-Backbone interact. energy: -0.008 local terms energy: -103.655159 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -16.954 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -31.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -117.288334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.288334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.288334 (E_RNA) where: Base-Base interactions energy: -56.746 where: short stacking energy: -37.165 Base-Backbone interact. energy: -0.170 local terms energy: -60.372144 where: bonds (distance) C4'-P energy: -11.053 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -9.990 tors. eta vs tors. theta energy: 1.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -120.052933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.052933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.052933 (E_RNA) where: Base-Base interactions energy: -42.395 where: short stacking energy: -34.747 Base-Backbone interact. energy: -0.326 local terms energy: -77.332231 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -2.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -390.961014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.961014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.961014 (E_RNA) where: Base-Base interactions energy: -263.407 where: short stacking energy: -109.777 Base-Backbone interact. energy: -0.024 local terms energy: -127.529985 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -20.561 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -371.780065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.780065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.780065 (E_RNA) where: Base-Base interactions energy: -250.425 where: short stacking energy: -110.521 Base-Backbone interact. energy: -0.168 local terms energy: -121.187240 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -388.178368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.178368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.178368 (E_RNA) where: Base-Base interactions energy: -275.488 where: short stacking energy: -119.195 Base-Backbone interact. energy: -0.492 local terms energy: -112.198133 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -382.291216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.291216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.291216 (E_RNA) where: Base-Base interactions energy: -260.013 where: short stacking energy: -112.449 Base-Backbone interact. energy: -1.017 local terms energy: -121.261671 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -324.001363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.001363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.001363 (E_RNA) where: Base-Base interactions energy: -216.945 where: short stacking energy: -95.424 Base-Backbone interact. energy: 1.451 local terms energy: -108.507419 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -23.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -326.939025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.939025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.939025 (E_RNA) where: Base-Base interactions energy: -216.937 where: short stacking energy: -76.387 Base-Backbone interact. energy: 1.708 local terms energy: -111.710411 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -22.607 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: 3 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -335.717627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.717627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.717627 (E_RNA) where: Base-Base interactions energy: -225.829 where: short stacking energy: -95.185 Base-Backbone interact. energy: -0.143 local terms energy: -109.745524 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -25.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -306.744082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.744082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.744082 (E_RNA) where: Base-Base interactions energy: -217.576 where: short stacking energy: -84.213 Base-Backbone interact. energy: 0.020 local terms energy: -89.187832 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -7.825 tors. eta vs tors. theta energy: -27.491 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: 10 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -118.677096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.677096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.677096 (E_RNA) where: Base-Base interactions energy: -54.236 where: short stacking energy: -42.019 Base-Backbone interact. energy: -0.683 local terms energy: -63.758403 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -16.759 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -1.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -106.158689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.158689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.158689 (E_RNA) where: Base-Base interactions energy: -44.261 where: short stacking energy: -32.737 Base-Backbone interact. energy: -0.242 local terms energy: -61.655782 where: bonds (distance) C4'-P energy: -15.015 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -9.149 flat angles P-C4'-P energy: -12.042 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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -397.594545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.594545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.594545 (E_RNA) where: Base-Base interactions energy: -273.336 where: short stacking energy: -127.229 Base-Backbone interact. energy: -0.012 local terms energy: -124.247107 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -382.576424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.576424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.576424 (E_RNA) where: Base-Base interactions energy: -260.848 where: short stacking energy: -121.722 Base-Backbone interact. energy: -0.217 local terms energy: -121.510856 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -38.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -375.372256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.372256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.372256 (E_RNA) where: Base-Base interactions energy: -249.032 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.293 local terms energy: -126.047879 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -35.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -363.880989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.880989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.880989 (E_RNA) where: Base-Base interactions energy: -244.989 where: short stacking energy: -106.485 Base-Backbone interact. energy: 0.381 local terms energy: -119.273549 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -24.255 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -32.006 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: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -341.980829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.980829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.980829 (E_RNA) where: Base-Base interactions energy: -222.258 where: short stacking energy: -94.706 Base-Backbone interact. energy: 0.410 local terms energy: -120.131978 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -30.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -324.224161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.224161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.224161 (E_RNA) where: Base-Base interactions energy: -223.890 where: short stacking energy: -98.405 Base-Backbone interact. energy: -0.062 local terms energy: -100.272054 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -27.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -280.833698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.833698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.833698 (E_RNA) where: Base-Base interactions energy: -186.649 where: short stacking energy: -85.965 Base-Backbone interact. energy: -0.294 local terms energy: -93.890757 where: bonds (distance) C4'-P energy: -13.796 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -20.105 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -21.554 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: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -303.005172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.005172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.005172 (E_RNA) where: Base-Base interactions energy: -208.333 where: short stacking energy: -80.754 Base-Backbone interact. energy: -0.465 local terms energy: -94.206890 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: -22.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -119.002307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.002307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.002307 (E_RNA) where: Base-Base interactions energy: -51.679 where: short stacking energy: -28.826 Base-Backbone interact. energy: 2.932 local terms energy: -70.254640 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -15.966 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -2.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -131.169146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.169146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.169146 (E_RNA) where: Base-Base interactions energy: -60.605 where: short stacking energy: -55.388 Base-Backbone interact. energy: 4.617 local terms energy: -75.181065 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -18.090 flat angles P-C4'-P energy: -6.414 tors. eta vs tors. theta energy: -8.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -387.665253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.665253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.665253 (E_RNA) where: Base-Base interactions energy: -262.473 where: short stacking energy: -121.140 Base-Backbone interact. energy: -0.009 local terms energy: -125.182902 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -21.308 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -35.275 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -385.638835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.638835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.638835 (E_RNA) where: Base-Base interactions energy: -269.820 where: short stacking energy: -121.657 Base-Backbone interact. energy: -0.041 local terms energy: -115.777264 where: bonds (distance) C4'-P energy: -19.069 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -35.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -385.044995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.044995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.044995 (E_RNA) where: Base-Base interactions energy: -260.206 where: short stacking energy: -115.515 Base-Backbone interact. energy: -1.835 local terms energy: -123.003614 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -20.752 flat angles P-C4'-P energy: -20.514 tors. eta vs tors. theta energy: -36.848 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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -362.778381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.778381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.778381 (E_RNA) where: Base-Base interactions energy: -253.685 where: short stacking energy: -106.312 Base-Backbone interact. energy: -0.009 local terms energy: -109.083890 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -15.634 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: 5, replica: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -353.491986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.491986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.491986 (E_RNA) where: Base-Base interactions energy: -239.638 where: short stacking energy: -106.667 Base-Backbone interact. energy: -0.115 local terms energy: -113.739437 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -16.103 tors. eta vs tors. theta energy: -30.139 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: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -321.846648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.846648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.846648 (E_RNA) where: Base-Base interactions energy: -221.009 where: short stacking energy: -96.060 Base-Backbone interact. energy: -0.271 local terms energy: -100.566445 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -20.502 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -9.107 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: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -315.833544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.833544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.833544 (E_RNA) where: Base-Base interactions energy: -212.538 where: short stacking energy: -86.853 Base-Backbone interact. energy: -0.026 local terms energy: -103.269492 where: bonds (distance) C4'-P energy: -14.869 bonds (distance) P-C4' energy: -20.082 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -27.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -314.576362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.576362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.576362 (E_RNA) where: Base-Base interactions energy: -210.750 where: short stacking energy: -98.690 Base-Backbone interact. energy: -0.183 local terms energy: -103.643039 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -17.128 tors. eta vs tors. theta energy: -26.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -120.925038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.925038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.925038 (E_RNA) where: Base-Base interactions energy: -59.833 where: short stacking energy: -46.258 Base-Backbone interact. energy: -1.252 local terms energy: -59.840154 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -10.760 tors. eta vs tors. theta energy: -2.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -125.805874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.805874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.805874 (E_RNA) where: Base-Base interactions energy: -49.237 where: short stacking energy: -37.523 Base-Backbone interact. energy: 0.349 local terms energy: -76.918576 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -8.191 tors. eta vs tors. theta energy: -8.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -395.612765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.612765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.612765 (E_RNA) where: Base-Base interactions energy: -269.363 where: short stacking energy: -121.618 Base-Backbone interact. energy: -1.985 local terms energy: -124.264949 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -394.516946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.516946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.516946 (E_RNA) where: Base-Base interactions energy: -269.196 where: short stacking energy: -119.356 Base-Backbone interact. energy: 0.535 local terms energy: -125.856213 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -25.576 flat angles C4'-P-C4' energy: -24.221 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -33.647 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: 167 Temperature: 1.000000 Total energy: -384.660574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.660574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.660574 (E_RNA) where: Base-Base interactions energy: -254.768 where: short stacking energy: -106.929 Base-Backbone interact. energy: -0.124 local terms energy: -129.768374 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -27.889 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -364.338973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.338973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.338973 (E_RNA) where: Base-Base interactions energy: -249.294 where: short stacking energy: -113.894 Base-Backbone interact. energy: -0.002 local terms energy: -115.042541 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -20.158 flat angles P-C4'-P energy: -14.592 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: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -353.149191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.149191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.149191 (E_RNA) where: Base-Base interactions energy: -241.836 where: short stacking energy: -104.651 Base-Backbone interact. energy: -0.023 local terms energy: -111.290197 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -29.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -319.038362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.038362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.038362 (E_RNA) where: Base-Base interactions energy: -212.553 where: short stacking energy: -75.549 Base-Backbone interact. energy: -0.346 local terms energy: -106.139449 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -311.958149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.958149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.958149 (E_RNA) where: Base-Base interactions energy: -210.308 where: short stacking energy: -89.221 Base-Backbone interact. energy: -0.013 local terms energy: -101.636720 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -23.243 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -318.025407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.025407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.025407 (E_RNA) where: Base-Base interactions energy: -219.026 where: short stacking energy: -104.676 Base-Backbone interact. energy: -0.013 local terms energy: -98.986901 where: bonds (distance) C4'-P energy: -14.675 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -8.894 tors. eta vs tors. theta energy: -28.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -118.451784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.451784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.451784 (E_RNA) where: Base-Base interactions energy: -45.282 where: short stacking energy: -32.419 Base-Backbone interact. energy: 0.162 local terms energy: -73.331444 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -21.250 flat angles P-C4'-P energy: -11.656 tors. eta vs tors. theta energy: 1.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -114.220380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.220380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.220380 (E_RNA) where: Base-Base interactions energy: -45.429 where: short stacking energy: -45.429 Base-Backbone interact. energy: -0.086 local terms energy: -68.705132 where: bonds (distance) C4'-P energy: -17.286 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -13.970 flat angles P-C4'-P energy: -11.174 tors. eta vs tors. theta energy: -7.651 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: 1, replica: 4 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -392.332435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.332435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.332435 (E_RNA) where: Base-Base interactions energy: -269.354 where: short stacking energy: -121.429 Base-Backbone interact. energy: 1.010 local terms energy: -123.987579 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -391.050415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.050415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.050415 (E_RNA) where: Base-Base interactions energy: -268.208 where: short stacking energy: -121.587 Base-Backbone interact. energy: -0.906 local terms energy: -121.936798 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -21.508 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -35.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -382.966388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.966388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.966388 (E_RNA) where: Base-Base interactions energy: -261.100 where: short stacking energy: -111.885 Base-Backbone interact. energy: -0.010 local terms energy: -121.856612 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -17.317 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: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -378.386198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.386198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.386198 (E_RNA) where: Base-Base interactions energy: -262.386 where: short stacking energy: -122.451 Base-Backbone interact. energy: -0.588 local terms energy: -115.412254 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -361.086124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.086124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.086124 (E_RNA) where: Base-Base interactions energy: -243.838 where: short stacking energy: -105.431 Base-Backbone interact. energy: 0.514 local terms energy: -117.762587 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -301.108615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.108615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.108615 (E_RNA) where: Base-Base interactions energy: -200.388 where: short stacking energy: -71.009 Base-Backbone interact. energy: -1.112 local terms energy: -99.608288 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -11.435 tors. eta vs tors. theta energy: -20.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -300.985068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.985068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.985068 (E_RNA) where: Base-Base interactions energy: -203.109 where: short stacking energy: -88.936 Base-Backbone interact. energy: -0.203 local terms energy: -97.673157 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -24.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -311.675997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.675997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.675997 (E_RNA) where: Base-Base interactions energy: -205.609 where: short stacking energy: -86.117 Base-Backbone interact. energy: -0.096 local terms energy: -105.971321 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -10.917 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: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -158.547965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.547965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.547965 (E_RNA) where: Base-Base interactions energy: -68.792 where: short stacking energy: -42.389 Base-Backbone interact. energy: -0.197 local terms energy: -89.558207 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -9.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -123.676943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.676943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.676943 (E_RNA) where: Base-Base interactions energy: -52.017 where: short stacking energy: -44.806 Base-Backbone interact. energy: -0.488 local terms energy: -71.171571 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -7.715 tors. eta vs tors. theta energy: 1.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -382.571114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.571114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.571114 (E_RNA) where: Base-Base interactions energy: -252.645 where: short stacking energy: -116.325 Base-Backbone interact. energy: -0.400 local terms energy: -129.525507 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -377.315077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.315077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.315077 (E_RNA) where: Base-Base interactions energy: -253.569 where: short stacking energy: -111.460 Base-Backbone interact. energy: -0.203 local terms energy: -123.543035 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -377.934010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.934010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.934010 (E_RNA) where: Base-Base interactions energy: -255.971 where: short stacking energy: -115.080 Base-Backbone interact. energy: -0.001 local terms energy: -121.961630 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -375.693612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.693612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.693612 (E_RNA) where: Base-Base interactions energy: -258.530 where: short stacking energy: -123.937 Base-Backbone interact. energy: -0.013 local terms energy: -117.149770 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -19.606 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: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -373.732613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.732613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.732613 (E_RNA) where: Base-Base interactions energy: -250.349 where: short stacking energy: -110.339 Base-Backbone interact. energy: -0.310 local terms energy: -123.073644 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -317.169741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.169741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.169741 (E_RNA) where: Base-Base interactions energy: -210.925 where: short stacking energy: -86.811 Base-Backbone interact. energy: -0.386 local terms energy: -105.858410 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -17.698 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -26.415 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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -304.212306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.212306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.212306 (E_RNA) where: Base-Base interactions energy: -201.705 where: short stacking energy: -81.721 Base-Backbone interact. energy: 2.118 local terms energy: -104.625359 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -22.456 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: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -295.607210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.607210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.607210 (E_RNA) where: Base-Base interactions energy: -190.714 where: short stacking energy: -82.742 Base-Backbone interact. energy: -0.302 local terms energy: -104.591450 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -22.709 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: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -137.623651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.623651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.623651 (E_RNA) where: Base-Base interactions energy: -87.236 where: short stacking energy: -33.569 Base-Backbone interact. energy: -0.358 local terms energy: -50.029544 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -10.806 flat angles P-C4'-P energy: -6.969 tors. eta vs tors. theta energy: 5.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -98.193883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.193883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.193883 (E_RNA) where: Base-Base interactions energy: -27.031 where: short stacking energy: -18.877 Base-Backbone interact. energy: 1.636 local terms energy: -72.798562 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -13.947 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: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -394.168937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.168937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.168937 (E_RNA) where: Base-Base interactions energy: -262.105 where: short stacking energy: -126.169 Base-Backbone interact. energy: -0.007 local terms energy: -132.057306 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -26.471 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -39.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -401.091399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.091399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.091399 (E_RNA) where: Base-Base interactions energy: -272.550 where: short stacking energy: -120.371 Base-Backbone interact. energy: -0.619 local terms energy: -127.922069 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -366.375960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.375960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.375960 (E_RNA) where: Base-Base interactions energy: -253.300 where: short stacking energy: -104.628 Base-Backbone interact. energy: -0.017 local terms energy: -113.058796 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -376.681062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.681062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.681062 (E_RNA) where: Base-Base interactions energy: -258.627 where: short stacking energy: -115.575 Base-Backbone interact. energy: 0.405 local terms energy: -118.458619 where: bonds (distance) C4'-P energy: -13.076 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -37.438 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: 6 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -350.698972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.698972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.698972 (E_RNA) where: Base-Base interactions energy: -236.345 where: short stacking energy: -107.248 Base-Backbone interact. energy: -0.108 local terms energy: -114.245259 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -15.954 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: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -352.822184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.822184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.822184 (E_RNA) where: Base-Base interactions energy: -249.553 where: short stacking energy: -110.334 Base-Backbone interact. energy: -0.005 local terms energy: -103.263999 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -7.620 tors. eta vs tors. theta energy: -33.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -313.421714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.421714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.421714 (E_RNA) where: Base-Base interactions energy: -209.316 where: short stacking energy: -86.526 Base-Backbone interact. energy: -0.777 local terms energy: -103.329067 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -27.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -307.946408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.946408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.946408 (E_RNA) where: Base-Base interactions energy: -204.497 where: short stacking energy: -85.582 Base-Backbone interact. energy: -0.007 local terms energy: -103.442266 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -16.024 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -116.089433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.089433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.089433 (E_RNA) where: Base-Base interactions energy: -34.427 where: short stacking energy: -31.817 Base-Backbone interact. energy: -0.181 local terms energy: -81.480941 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -12.163 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -118.319393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.319393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.319393 (E_RNA) where: Base-Base interactions energy: -62.362 where: short stacking energy: -34.781 Base-Backbone interact. energy: -1.305 local terms energy: -54.652256 where: bonds (distance) C4'-P energy: -14.979 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: -7.383 tors. eta vs tors. theta energy: -0.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -394.054277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.054277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.054277 (E_RNA) where: Base-Base interactions energy: -271.880 where: short stacking energy: -119.904 Base-Backbone interact. energy: 0.277 local terms energy: -122.451538 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -38.309 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: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -375.547389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.547389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.547389 (E_RNA) where: Base-Base interactions energy: -255.743 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.015 local terms energy: -119.789998 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -373.630925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.630925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.630925 (E_RNA) where: Base-Base interactions energy: -255.650 where: short stacking energy: -116.246 Base-Backbone interact. energy: -0.161 local terms energy: -117.820235 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -20.882 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -345.858738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.858738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.858738 (E_RNA) where: Base-Base interactions energy: -229.309 where: short stacking energy: -102.250 Base-Backbone interact. energy: -0.179 local terms energy: -116.370828 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -28.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -357.097172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.097172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.097172 (E_RNA) where: Base-Base interactions energy: -247.322 where: short stacking energy: -114.943 Base-Backbone interact. energy: -0.490 local terms energy: -109.285888 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -15.084 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: 6, replica: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -351.961837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.961837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.961837 (E_RNA) where: Base-Base interactions energy: -245.026 where: short stacking energy: -100.648 Base-Backbone interact. energy: -0.916 local terms energy: -106.019725 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -16.190 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -295.425085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.425085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.425085 (E_RNA) where: Base-Base interactions energy: -193.005 where: short stacking energy: -82.620 Base-Backbone interact. energy: -0.779 local terms energy: -101.641244 where: bonds (distance) C4'-P energy: -17.960 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -25.107 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: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -298.240327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.240327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.240327 (E_RNA) where: Base-Base interactions energy: -195.141 where: short stacking energy: -75.594 Base-Backbone interact. energy: -0.740 local terms energy: -102.358685 where: bonds (distance) C4'-P energy: -16.893 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -116.340171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.340171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.340171 (E_RNA) where: Base-Base interactions energy: -40.778 where: short stacking energy: -30.416 Base-Backbone interact. energy: 0.971 local terms energy: -76.533112 where: bonds (distance) C4'-P energy: -18.559 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -4.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -117.176291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.176291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.176291 (E_RNA) where: Base-Base interactions energy: -52.905 where: short stacking energy: -47.796 Base-Backbone interact. energy: -0.334 local terms energy: -63.937509 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -8.706 flat angles P-C4'-P energy: -12.660 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: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -393.934731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.934731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.934731 (E_RNA) where: Base-Base interactions energy: -267.541 where: short stacking energy: -126.792 Base-Backbone interact. energy: -0.522 local terms energy: -125.872074 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -389.326149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.326149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.326149 (E_RNA) where: Base-Base interactions energy: -255.042 where: short stacking energy: -123.584 Base-Backbone interact. energy: -0.004 local terms energy: -134.279582 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -17.926 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: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -392.628390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.628390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.628390 (E_RNA) where: Base-Base interactions energy: -267.455 where: short stacking energy: -124.452 Base-Backbone interact. energy: -0.410 local terms energy: -124.763097 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -25.867 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -37.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -364.660911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.660911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.660911 (E_RNA) where: Base-Base interactions energy: -244.491 where: short stacking energy: -103.281 Base-Backbone interact. energy: -0.603 local terms energy: -119.566443 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -30.655 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: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -354.199076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.199076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.199076 (E_RNA) where: Base-Base interactions energy: -233.463 where: short stacking energy: -108.758 Base-Backbone interact. energy: -1.051 local terms energy: -119.685256 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -33.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -351.180781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.180781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.180781 (E_RNA) where: Base-Base interactions energy: -235.759 where: short stacking energy: -106.626 Base-Backbone interact. energy: -0.050 local terms energy: -115.371906 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -15.584 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -325.817798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.817798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.817798 (E_RNA) where: Base-Base interactions energy: -215.120 where: short stacking energy: -93.940 Base-Backbone interact. energy: -0.149 local terms energy: -110.549563 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -30.008 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: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -302.593974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.593974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.593974 (E_RNA) where: Base-Base interactions energy: -198.274 where: short stacking energy: -86.673 Base-Backbone interact. energy: -0.474 local terms energy: -103.846081 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -17.981 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -28.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -125.527458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.527458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.527458 (E_RNA) where: Base-Base interactions energy: -63.708 where: short stacking energy: -41.924 Base-Backbone interact. energy: -0.430 local terms energy: -61.388729 where: bonds (distance) C4'-P energy: -14.290 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -11.595 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -5.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -107.478417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.478417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.478417 (E_RNA) where: Base-Base interactions energy: -46.850 where: short stacking energy: -46.850 Base-Backbone interact. energy: 1.088 local terms energy: -61.716222 where: bonds (distance) C4'-P energy: -12.714 bonds (distance) P-C4' energy: -17.566 flat angles C4'-P-C4' energy: -21.530 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -1.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -382.932457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.932457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.932457 (E_RNA) where: Base-Base interactions energy: -260.602 where: short stacking energy: -120.957 Base-Backbone interact. energy: -0.255 local terms energy: -122.075706 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -394.097633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.097633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.097633 (E_RNA) where: Base-Base interactions energy: -262.566 where: short stacking energy: -120.989 Base-Backbone interact. energy: -0.461 local terms energy: -131.071247 where: bonds (distance) C4'-P energy: -23.380 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -374.505212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.505212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.505212 (E_RNA) where: Base-Base interactions energy: -249.641 where: short stacking energy: -116.493 Base-Backbone interact. energy: -0.767 local terms energy: -124.097189 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -17.106 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: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -370.004733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.004733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.004733 (E_RNA) where: Base-Base interactions energy: -250.453 where: short stacking energy: -110.988 Base-Backbone interact. energy: -0.702 local terms energy: -118.849732 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -332.543763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.543763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.543763 (E_RNA) where: Base-Base interactions energy: -224.762 where: short stacking energy: -89.542 Base-Backbone interact. energy: -0.295 local terms energy: -107.487524 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -18.281 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -26.498 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: 1 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -356.134254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.134254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.134254 (E_RNA) where: Base-Base interactions energy: -242.534 where: short stacking energy: -112.723 Base-Backbone interact. energy: -0.371 local terms energy: -113.228639 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -32.526 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: 3 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -311.638566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.638566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.638566 (E_RNA) where: Base-Base interactions energy: -214.048 where: short stacking energy: -89.828 Base-Backbone interact. energy: -0.043 local terms energy: -97.548005 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -15.194 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -27.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -299.269203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.269203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.269203 (E_RNA) where: Base-Base interactions energy: -194.923 where: short stacking energy: -80.061 Base-Backbone interact. energy: 0.738 local terms energy: -105.084687 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -16.274 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: 9, replica: 10 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -153.902671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.902671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.902671 (E_RNA) where: Base-Base interactions energy: -81.740 where: short stacking energy: -31.358 Base-Backbone interact. energy: -0.104 local terms energy: -72.058044 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -7.799 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -110.017362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.017362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.017362 (E_RNA) where: Base-Base interactions energy: -43.310 where: short stacking energy: -40.048 Base-Backbone interact. energy: -0.266 local terms energy: -66.441940 where: bonds (distance) C4'-P energy: -15.420 bonds (distance) P-C4' energy: -17.532 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -13.579 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: 1, replica: 2 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -389.270386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.270386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.270386 (E_RNA) where: Base-Base interactions energy: -270.331 where: short stacking energy: -117.915 Base-Backbone interact. energy: -0.084 local terms energy: -118.856069 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -389.518009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.518009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.518009 (E_RNA) where: Base-Base interactions energy: -270.422 where: short stacking energy: -113.767 Base-Backbone interact. energy: -0.685 local terms energy: -118.411211 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -34.676 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: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -368.710274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.710274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.710274 (E_RNA) where: Base-Base interactions energy: -260.421 where: short stacking energy: -118.084 Base-Backbone interact. energy: 0.813 local terms energy: -109.102744 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -30.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -377.706498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.706498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.706498 (E_RNA) where: Base-Base interactions energy: -259.835 where: short stacking energy: -110.383 Base-Backbone interact. energy: -0.302 local terms energy: -117.568933 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -17.119 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: 5, replica: 1 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -371.856427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.856427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.856427 (E_RNA) where: Base-Base interactions energy: -252.835 where: short stacking energy: -113.801 Base-Backbone interact. energy: -0.525 local terms energy: -118.496813 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -36.344 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: 6, replica: 6 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -332.004245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.004245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.004245 (E_RNA) where: Base-Base interactions energy: -223.764 where: short stacking energy: -94.666 Base-Backbone interact. energy: -0.061 local terms energy: -108.178774 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -29.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -299.268175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.268175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.268175 (E_RNA) where: Base-Base interactions energy: -207.490 where: short stacking energy: -83.942 Base-Backbone interact. energy: -0.320 local terms energy: -91.457988 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -18.576 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -19.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -324.476254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.476254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.476254 (E_RNA) where: Base-Base interactions energy: -223.959 where: short stacking energy: -94.581 Base-Backbone interact. energy: -0.023 local terms energy: -100.494077 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -130.414305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.414305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.414305 (E_RNA) where: Base-Base interactions energy: -53.998 where: short stacking energy: -35.964 Base-Backbone interact. energy: -0.422 local terms energy: -75.994178 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -15.687 flat angles C4'-P-C4' energy: -14.597 flat angles P-C4'-P energy: -11.176 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: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -113.625984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.625984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.625984 (E_RNA) where: Base-Base interactions energy: -40.041 where: short stacking energy: -28.956 Base-Backbone interact. energy: -0.243 local terms energy: -73.342214 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -18.926 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -2.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -381.226818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.226818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.226818 (E_RNA) where: Base-Base interactions energy: -255.995 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.456 local terms energy: -124.775132 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -35.275 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -387.622056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.622056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.622056 (E_RNA) where: Base-Base interactions energy: -272.317 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.002 local terms energy: -115.303247 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -17.398 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -386.353355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.353355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.353355 (E_RNA) where: Base-Base interactions energy: -263.024 where: short stacking energy: -113.129 Base-Backbone interact. energy: -0.597 local terms energy: -122.732078 where: bonds (distance) C4'-P energy: -20.733 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -35.503 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: 1 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -371.747494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.747494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.747494 (E_RNA) where: Base-Base interactions energy: -249.326 where: short stacking energy: -111.409 Base-Backbone interact. energy: -0.006 local terms energy: -122.416037 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -362.758614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.758614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.758614 (E_RNA) where: Base-Base interactions energy: -248.695 where: short stacking energy: -109.777 Base-Backbone interact. energy: -0.359 local terms energy: -113.704984 where: bonds (distance) C4'-P energy: -18.816 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -312.658390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.658390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.658390 (E_RNA) where: Base-Base interactions energy: -218.076 where: short stacking energy: -92.436 Base-Backbone interact. energy: -0.216 local terms energy: -94.366253 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -27.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -314.422067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.422067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.422067 (E_RNA) where: Base-Base interactions energy: -219.843 where: short stacking energy: -82.783 Base-Backbone interact. energy: -0.096 local terms energy: -94.483536 where: bonds (distance) C4'-P energy: -11.323 bonds (distance) P-C4' energy: -16.813 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -28.863 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: 3 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -322.320210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.320210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.320210 (E_RNA) where: Base-Base interactions energy: -226.574 where: short stacking energy: -97.436 Base-Backbone interact. energy: -0.100 local terms energy: -95.646170 where: bonds (distance) C4'-P energy: -13.154 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -11.204 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -111.120045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.120045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.120045 (E_RNA) where: Base-Base interactions energy: -35.960 where: short stacking energy: -31.765 Base-Backbone interact. energy: 0.482 local terms energy: -75.642217 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -16.172 flat angles P-C4'-P energy: -8.423 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: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -164.729387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.729387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.729387 (E_RNA) where: Base-Base interactions energy: -78.589 where: short stacking energy: -43.846 Base-Backbone interact. energy: -0.064 local terms energy: -86.076064 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -18.765 flat angles P-C4'-P energy: -9.760 tors. eta vs tors. theta energy: -10.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -397.346507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.346507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.346507 (E_RNA) where: Base-Base interactions energy: -274.145 where: short stacking energy: -121.211 Base-Backbone interact. energy: -0.122 local terms energy: -123.079931 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -383.892957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.892957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.892957 (E_RNA) where: Base-Base interactions energy: -258.146 where: short stacking energy: -112.682 Base-Backbone interact. energy: -0.003 local terms energy: -125.744443 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: -33.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -371.298377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.298377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.298377 (E_RNA) where: Base-Base interactions energy: -253.957 where: short stacking energy: -113.760 Base-Backbone interact. energy: -0.637 local terms energy: -116.703571 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -358.908386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.908386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.908386 (E_RNA) where: Base-Base interactions energy: -246.668 where: short stacking energy: -115.387 Base-Backbone interact. energy: -0.817 local terms energy: -111.423458 where: bonds (distance) C4'-P energy: -13.649 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -362.882688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.882688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.882688 (E_RNA) where: Base-Base interactions energy: -240.876 where: short stacking energy: -102.838 Base-Backbone interact. energy: -0.022 local terms energy: -121.984752 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -301.853227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.853227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.853227 (E_RNA) where: Base-Base interactions energy: -201.846 where: short stacking energy: -84.091 Base-Backbone interact. energy: 0.893 local terms energy: -100.900479 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -22.776 flat angles P-C4'-P energy: -6.224 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -322.489331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.489331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.489331 (E_RNA) where: Base-Base interactions energy: -221.812 where: short stacking energy: -93.562 Base-Backbone interact. energy: -0.631 local terms energy: -100.046176 where: bonds (distance) C4'-P energy: -11.614 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -294.671404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.671404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.671404 (E_RNA) where: Base-Base interactions energy: -193.770 where: short stacking energy: -82.604 Base-Backbone interact. energy: -0.562 local terms energy: -100.339641 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -22.733 flat angles P-C4'-P energy: -11.521 tors. eta vs tors. theta energy: -19.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -140.294343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.294343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.294343 (E_RNA) where: Base-Base interactions energy: -75.779 where: short stacking energy: -38.844 Base-Backbone interact. energy: -0.284 local terms energy: -64.230895 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -20.629 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: 2.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -129.270823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.270823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.270823 (E_RNA) where: Base-Base interactions energy: -70.600 where: short stacking energy: -36.668 Base-Backbone interact. energy: 2.030 local terms energy: -60.700752 where: bonds (distance) C4'-P energy: -9.016 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -6.492 tors. eta vs tors. theta energy: -5.258 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: 2 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -389.440061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.440061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.440061 (E_RNA) where: Base-Base interactions energy: -266.726 where: short stacking energy: -119.828 Base-Backbone interact. energy: -0.117 local terms energy: -122.596948 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -383.110756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.110756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.110756 (E_RNA) where: Base-Base interactions energy: -249.304 where: short stacking energy: -111.977 Base-Backbone interact. energy: -2.509 local terms energy: -131.298051 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -36.394 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: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -383.016483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.016483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.016483 (E_RNA) where: Base-Base interactions energy: -252.393 where: short stacking energy: -118.670 Base-Backbone interact. energy: -0.098 local terms energy: -130.525824 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -22.523 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -38.683 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: 4 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -374.278043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.278043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.278043 (E_RNA) where: Base-Base interactions energy: -253.733 where: short stacking energy: -114.186 Base-Backbone interact. energy: -0.004 local terms energy: -120.540926 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -11.166 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -350.517606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.517606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.517606 (E_RNA) where: Base-Base interactions energy: -232.574 where: short stacking energy: -101.353 Base-Backbone interact. energy: -0.004 local terms energy: -117.939562 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -323.870126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.870126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.870126 (E_RNA) where: Base-Base interactions energy: -222.391 where: short stacking energy: -94.655 Base-Backbone interact. energy: -0.071 local terms energy: -101.408609 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -16.632 tors. eta vs tors. theta energy: -29.059 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: 177 Temperature: 1.200000 Total energy: -319.746182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.746182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.746182 (E_RNA) where: Base-Base interactions energy: -212.624 where: short stacking energy: -92.082 Base-Backbone interact. energy: -0.215 local terms energy: -106.906908 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -13.392 tors. eta vs tors. theta energy: -28.590 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: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -288.189307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.189307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.189307 (E_RNA) where: Base-Base interactions energy: -201.989 where: short stacking energy: -85.712 Base-Backbone interact. energy: -0.486 local terms energy: -85.714339 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -16.760 flat angles C4'-P-C4' energy: -12.461 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -25.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -118.490712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.490712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.490712 (E_RNA) where: Base-Base interactions energy: -49.598 where: short stacking energy: -43.469 Base-Backbone interact. energy: -0.826 local terms energy: -68.067190 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -15.413 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -106.280777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.280777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.280777 (E_RNA) where: Base-Base interactions energy: -27.996 where: short stacking energy: -26.531 Base-Backbone interact. energy: -0.347 local terms energy: -77.937083 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -391.270471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.270471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.270471 (E_RNA) where: Base-Base interactions energy: -268.960 where: short stacking energy: -118.676 Base-Backbone interact. energy: 0.849 local terms energy: -123.159626 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -371.536531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.536531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.536531 (E_RNA) where: Base-Base interactions energy: -255.775 where: short stacking energy: -109.886 Base-Backbone interact. energy: -0.305 local terms energy: -115.456969 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -378.472513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.472513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.472513 (E_RNA) where: Base-Base interactions energy: -259.141 where: short stacking energy: -119.978 Base-Backbone interact. energy: -0.067 local terms energy: -119.264312 where: bonds (distance) C4'-P energy: -14.653 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -17.428 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: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -361.956550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.956550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.956550 (E_RNA) where: Base-Base interactions energy: -239.192 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.258 local terms energy: -122.505971 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -34.646 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: 8 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -361.050989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.050989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.050989 (E_RNA) where: Base-Base interactions energy: -241.269 where: short stacking energy: -102.077 Base-Backbone interact. energy: -0.015 local terms energy: -119.767430 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -34.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -309.227296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.227296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.227296 (E_RNA) where: Base-Base interactions energy: -204.512 where: short stacking energy: -81.277 Base-Backbone interact. energy: -0.371 local terms energy: -104.344898 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -18.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -322.989783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.989783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.989783 (E_RNA) where: Base-Base interactions energy: -222.712 where: short stacking energy: -93.381 Base-Backbone interact. energy: -1.329 local terms energy: -98.948520 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -29.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -302.585566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.585566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.585566 (E_RNA) where: Base-Base interactions energy: -203.672 where: short stacking energy: -80.708 Base-Backbone interact. energy: -0.437 local terms energy: -98.477201 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -14.348 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -29.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -115.784468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.784468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.784468 (E_RNA) where: Base-Base interactions energy: -37.459 where: short stacking energy: -26.504 Base-Backbone interact. energy: -0.562 local terms energy: -77.763770 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: 4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -119.149700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.149700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.149700 (E_RNA) where: Base-Base interactions energy: -55.986 where: short stacking energy: -35.453 Base-Backbone interact. energy: -0.423 local terms energy: -62.740839 where: bonds (distance) C4'-P energy: -17.638 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -17.993 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: 3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -387.533297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.533297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.533297 (E_RNA) where: Base-Base interactions energy: -262.673 where: short stacking energy: -115.322 Base-Backbone interact. energy: -0.008 local terms energy: -124.852122 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -36.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -378.816401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.816401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.816401 (E_RNA) where: Base-Base interactions energy: -256.344 where: short stacking energy: -124.171 Base-Backbone interact. energy: -0.045 local terms energy: -122.427100 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -383.190983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.190983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.190983 (E_RNA) where: Base-Base interactions energy: -268.046 where: short stacking energy: -116.533 Base-Backbone interact. energy: -0.087 local terms energy: -115.057564 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -25.730 flat angles P-C4'-P energy: -15.064 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: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -367.909104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.909104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.909104 (E_RNA) where: Base-Base interactions energy: -254.587 where: short stacking energy: -112.659 Base-Backbone interact. energy: -0.030 local terms energy: -113.292478 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -34.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -359.859410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.859410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.859410 (E_RNA) where: Base-Base interactions energy: -242.099 where: short stacking energy: -106.532 Base-Backbone interact. energy: 0.047 local terms energy: -117.807867 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -21.197 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -34.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -315.058847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.058847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.058847 (E_RNA) where: Base-Base interactions energy: -214.699 where: short stacking energy: -98.630 Base-Backbone interact. energy: -0.094 local terms energy: -100.265977 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -13.546 tors. eta vs tors. theta energy: -26.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -317.573657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.573657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.573657 (E_RNA) where: Base-Base interactions energy: -208.697 where: short stacking energy: -104.253 Base-Backbone interact. energy: -0.517 local terms energy: -108.359109 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -32.209 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: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -293.111593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.111593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.111593 (E_RNA) where: Base-Base interactions energy: -201.079 where: short stacking energy: -86.981 Base-Backbone interact. energy: 0.051 local terms energy: -92.083450 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -14.975 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -13.120 tors. eta vs tors. theta energy: -24.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -111.103735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.103735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.103735 (E_RNA) where: Base-Base interactions energy: -48.896 where: short stacking energy: -48.410 Base-Backbone interact. energy: 1.157 local terms energy: -63.364153 where: bonds (distance) C4'-P energy: -11.637 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -6.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -108.292370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.292370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.292370 (E_RNA) where: Base-Base interactions energy: -46.847 where: short stacking energy: -32.353 Base-Backbone interact. energy: 0.780 local terms energy: -62.225505 where: bonds (distance) C4'-P energy: -10.996 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -396.885722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.885722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.885722 (E_RNA) where: Base-Base interactions energy: -264.744 where: short stacking energy: -119.663 Base-Backbone interact. energy: -0.414 local terms energy: -131.727528 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -386.433625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.433625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.433625 (E_RNA) where: Base-Base interactions energy: -259.697 where: short stacking energy: -121.327 Base-Backbone interact. energy: -0.767 local terms energy: -125.970200 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -373.903665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.903665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.903665 (E_RNA) where: Base-Base interactions energy: -259.549 where: short stacking energy: -114.726 Base-Backbone interact. energy: -0.089 local terms energy: -114.265821 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -33.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -372.447553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.447553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.447553 (E_RNA) where: Base-Base interactions energy: -244.320 where: short stacking energy: -112.015 Base-Backbone interact. energy: -0.130 local terms energy: -127.997118 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -342.199792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.199792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.199792 (E_RNA) where: Base-Base interactions energy: -226.160 where: short stacking energy: -87.102 Base-Backbone interact. energy: -0.450 local terms energy: -115.589765 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -352.024691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.024691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.024691 (E_RNA) where: Base-Base interactions energy: -236.442 where: short stacking energy: -109.866 Base-Backbone interact. energy: -0.071 local terms energy: -115.512626 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -13.746 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: 7, replica: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -318.086490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.086490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.086490 (E_RNA) where: Base-Base interactions energy: -216.540 where: short stacking energy: -94.451 Base-Backbone interact. energy: 0.383 local terms energy: -101.930282 where: bonds (distance) C4'-P energy: -14.536 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -22.652 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -24.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -335.834599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.834599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.834599 (E_RNA) where: Base-Base interactions energy: -234.122 where: short stacking energy: -108.186 Base-Backbone interact. energy: -0.053 local terms energy: -101.659839 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -17.091 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -110.307518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.307518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.307518 (E_RNA) where: Base-Base interactions energy: -45.543 where: short stacking energy: -45.445 Base-Backbone interact. energy: -0.278 local terms energy: -64.487149 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -10.688 flat angles C4'-P-C4' energy: -15.695 flat angles P-C4'-P energy: -9.682 tors. eta vs tors. theta energy: -8.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -112.607586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.607586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.607586 (E_RNA) where: Base-Base interactions energy: -44.177 where: short stacking energy: -38.750 Base-Backbone interact. energy: 1.477 local terms energy: -69.907583 where: bonds (distance) C4'-P energy: -12.403 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -0.258 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: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -400.513384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.513384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.513384 (E_RNA) where: Base-Base interactions energy: -267.271 where: short stacking energy: -123.350 Base-Backbone interact. energy: -0.015 local terms energy: -133.227270 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -382.695580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.695580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.695580 (E_RNA) where: Base-Base interactions energy: -257.714 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.508 local terms energy: -124.473186 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -381.407459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.407459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.407459 (E_RNA) where: Base-Base interactions energy: -263.448 where: short stacking energy: -116.146 Base-Backbone interact. energy: -0.001 local terms energy: -117.958262 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -35.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -375.679549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.679549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.679549 (E_RNA) where: Base-Base interactions energy: -253.761 where: short stacking energy: -115.435 Base-Backbone interact. energy: -0.008 local terms energy: -121.911274 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -23.208 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -347.330076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.330076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.330076 (E_RNA) where: Base-Base interactions energy: -234.974 where: short stacking energy: -94.747 Base-Backbone interact. energy: -0.024 local terms energy: -112.332615 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -30.126 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: 6 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -336.362211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.362211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.362211 (E_RNA) where: Base-Base interactions energy: -224.307 where: short stacking energy: -95.455 Base-Backbone interact. energy: -0.019 local terms energy: -112.035734 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -31.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -353.890740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.890740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.890740 (E_RNA) where: Base-Base interactions energy: -239.178 where: short stacking energy: -104.644 Base-Backbone interact. energy: -0.003 local terms energy: -114.709610 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -339.235042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.235042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.235042 (E_RNA) where: Base-Base interactions energy: -238.067 where: short stacking energy: -105.761 Base-Backbone interact. energy: -0.007 local terms energy: -101.161646 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -7.385 tors. eta vs tors. theta energy: -31.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -110.723649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.723649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.723649 (E_RNA) where: Base-Base interactions energy: -40.204 where: short stacking energy: -38.758 Base-Backbone interact. energy: -0.439 local terms energy: -70.079859 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -104.811598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.811598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.811598 (E_RNA) where: Base-Base interactions energy: -36.384 where: short stacking energy: -36.384 Base-Backbone interact. energy: -0.428 local terms energy: -67.999260 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -0.549 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: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -396.368996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.368996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.368996 (E_RNA) where: Base-Base interactions energy: -264.578 where: short stacking energy: -125.648 Base-Backbone interact. energy: 0.642 local terms energy: -132.433390 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -383.925459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.925459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.925459 (E_RNA) where: Base-Base interactions energy: -261.800 where: short stacking energy: -121.218 Base-Backbone interact. energy: -0.736 local terms energy: -121.389637 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -366.584933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.584933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.584933 (E_RNA) where: Base-Base interactions energy: -241.418 where: short stacking energy: -109.386 Base-Backbone interact. energy: -0.002 local terms energy: -125.164561 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -26.586 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -32.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -368.733467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.733467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.733467 (E_RNA) where: Base-Base interactions energy: -238.045 where: short stacking energy: -107.252 Base-Backbone interact. energy: -0.614 local terms energy: -130.074218 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -22.474 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: 5, replica: 6 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -324.154132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.154132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.154132 (E_RNA) where: Base-Base interactions energy: -216.535 where: short stacking energy: -96.582 Base-Backbone interact. energy: -0.072 local terms energy: -107.546557 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -27.323 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: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -334.150714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.150714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.150714 (E_RNA) where: Base-Base interactions energy: -235.077 where: short stacking energy: -98.707 Base-Backbone interact. energy: -0.308 local terms energy: -98.765895 where: bonds (distance) C4'-P energy: -13.331 bonds (distance) P-C4' energy: -15.867 flat angles C4'-P-C4' energy: -22.378 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -29.784 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: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -325.776255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.776255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.776255 (E_RNA) where: Base-Base interactions energy: -219.064 where: short stacking energy: -98.450 Base-Backbone interact. energy: -0.055 local terms energy: -106.657399 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -19.633 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -283.597678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.597678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.597678 (E_RNA) where: Base-Base interactions energy: -194.670 where: short stacking energy: -85.977 Base-Backbone interact. energy: -0.171 local terms energy: -88.756742 where: bonds (distance) C4'-P energy: -11.088 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -22.794 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -24.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -116.740229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.740229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.740229 (E_RNA) where: Base-Base interactions energy: -34.104 where: short stacking energy: -34.104 Base-Backbone interact. energy: 2.463 local terms energy: -85.099000 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -113.655638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.655638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.655638 (E_RNA) where: Base-Base interactions energy: -41.374 where: short stacking energy: -41.351 Base-Backbone interact. energy: -0.158 local terms energy: -72.123508 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -12.987 flat angles P-C4'-P energy: -7.172 tors. eta vs tors. theta energy: -6.562 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: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -391.308996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.308996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.308996 (E_RNA) where: Base-Base interactions energy: -265.797 where: short stacking energy: -122.484 Base-Backbone interact. energy: -0.106 local terms energy: -125.406725 where: bonds (distance) C4'-P energy: -26.747 bonds (distance) P-C4' energy: -18.068 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -38.089 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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -383.135419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.135419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.135419 (E_RNA) where: Base-Base interactions energy: -258.235 where: short stacking energy: -118.916 Base-Backbone interact. energy: -0.039 local terms energy: -124.861476 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.460 tors. eta vs tors. theta energy: -36.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -381.546042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.546042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.546042 (E_RNA) where: Base-Base interactions energy: -262.697 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.018 local terms energy: -118.831629 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -37.185 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: 4 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -369.648431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.648431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.648431 (E_RNA) where: Base-Base interactions energy: -256.319 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.050 local terms energy: -113.278816 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -16.170 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: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -328.081092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.081092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.081092 (E_RNA) where: Base-Base interactions energy: -222.777 where: short stacking energy: -90.920 Base-Backbone interact. energy: 0.025 local terms energy: -105.329503 where: bonds (distance) C4'-P energy: -14.901 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -13.986 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -352.256058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.256058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.256058 (E_RNA) where: Base-Base interactions energy: -240.222 where: short stacking energy: -108.075 Base-Backbone interact. energy: -1.119 local terms energy: -110.914579 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -22.092 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -32.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -306.965842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.965842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.965842 (E_RNA) where: Base-Base interactions energy: -205.927 where: short stacking energy: -80.471 Base-Backbone interact. energy: 0.120 local terms energy: -101.158714 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -16.558 tors. eta vs tors. theta energy: -24.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -299.207806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.207806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.207806 (E_RNA) where: Base-Base interactions energy: -199.974 where: short stacking energy: -86.957 Base-Backbone interact. energy: -1.038 local terms energy: -98.196052 where: bonds (distance) C4'-P energy: -21.376 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -18.607 flat angles P-C4'-P energy: -16.665 tors. eta vs tors. theta energy: -22.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -102.489475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.489475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.489475 (E_RNA) where: Base-Base interactions energy: -40.493 where: short stacking energy: -31.311 Base-Backbone interact. energy: 0.962 local terms energy: -62.958106 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -18.979 flat angles P-C4'-P energy: -5.794 tors. eta vs tors. theta energy: -0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -101.949554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.949554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.949554 (E_RNA) where: Base-Base interactions energy: -43.730 where: short stacking energy: -40.517 Base-Backbone interact. energy: -0.394 local terms energy: -57.825460 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -2.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -392.160657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.160657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.160657 (E_RNA) where: Base-Base interactions energy: -264.110 where: short stacking energy: -125.664 Base-Backbone interact. energy: 0.021 local terms energy: -128.071855 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -36.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -384.640252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.640252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.640252 (E_RNA) where: Base-Base interactions energy: -258.491 where: short stacking energy: -120.975 Base-Backbone interact. energy: -0.055 local terms energy: -126.094149 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -37.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -368.765706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.765706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.765706 (E_RNA) where: Base-Base interactions energy: -248.884 where: short stacking energy: -114.652 Base-Backbone interact. energy: -0.124 local terms energy: -119.757664 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -33.239 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: 184 Temperature: 1.050000 Total energy: -383.032513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.032513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.032513 (E_RNA) where: Base-Base interactions energy: -259.476 where: short stacking energy: -114.823 Base-Backbone interact. energy: -0.735 local terms energy: -122.821199 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -20.811 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -360.948263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.948263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.948263 (E_RNA) where: Base-Base interactions energy: -242.855 where: short stacking energy: -103.546 Base-Backbone interact. energy: -0.018 local terms energy: -118.075940 where: bonds (distance) C4'-P energy: -26.088 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -335.924939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.924939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.924939 (E_RNA) where: Base-Base interactions energy: -236.136 where: short stacking energy: -97.490 Base-Backbone interact. energy: -0.047 local terms energy: -99.741312 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -25.357 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: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -355.029739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.029739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.029739 (E_RNA) where: Base-Base interactions energy: -239.262 where: short stacking energy: -103.693 Base-Backbone interact. energy: -0.009 local terms energy: -115.759347 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -288.795794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.795794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.795794 (E_RNA) where: Base-Base interactions energy: -191.231 where: short stacking energy: -73.801 Base-Backbone interact. energy: 0.243 local terms energy: -97.807455 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -22.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -104.833106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.833106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.833106 (E_RNA) where: Base-Base interactions energy: -33.565 where: short stacking energy: -26.107 Base-Backbone interact. energy: -1.528 local terms energy: -69.740449 where: bonds (distance) C4'-P energy: -14.227 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -108.200428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.200428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.200428 (E_RNA) where: Base-Base interactions energy: -41.064 where: short stacking energy: -25.480 Base-Backbone interact. energy: -0.592 local terms energy: -66.544314 where: bonds (distance) C4'-P energy: -17.129 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -11.974 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -0.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -396.201849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.201849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.201849 (E_RNA) where: Base-Base interactions energy: -264.293 where: short stacking energy: -123.093 Base-Backbone interact. energy: -0.017 local terms energy: -131.891440 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -38.048 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: 185 Temperature: 0.950000 Total energy: -378.527618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.527618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.527618 (E_RNA) where: Base-Base interactions energy: -262.185 where: short stacking energy: -110.278 Base-Backbone interact. energy: -0.077 local terms energy: -116.265058 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -17.576 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -16.015 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: 3, replica: 1 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -368.114722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.114722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.114722 (E_RNA) where: Base-Base interactions energy: -251.280 where: short stacking energy: -108.899 Base-Backbone interact. energy: -0.040 local terms energy: -116.794838 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -31.190 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: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -367.686344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.686344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.686344 (E_RNA) where: Base-Base interactions energy: -257.822 where: short stacking energy: -108.150 Base-Backbone interact. energy: -0.597 local terms energy: -109.266679 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -15.514 flat angles P-C4'-P energy: -21.539 tors. eta vs tors. theta energy: -31.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -360.768570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.768570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.768570 (E_RNA) where: Base-Base interactions energy: -243.502 where: short stacking energy: -111.411 Base-Backbone interact. energy: -0.129 local terms energy: -117.137750 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -34.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -325.019967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.019967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.019967 (E_RNA) where: Base-Base interactions energy: -216.363 where: short stacking energy: -91.261 Base-Backbone interact. energy: -0.058 local terms energy: -108.598898 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -15.389 tors. eta vs tors. theta energy: -27.061 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: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -353.814098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.814098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.814098 (E_RNA) where: Base-Base interactions energy: -240.541 where: short stacking energy: -112.519 Base-Backbone interact. energy: -0.008 local terms energy: -113.265008 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -288.472356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.472356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.472356 (E_RNA) where: Base-Base interactions energy: -201.853 where: short stacking energy: -75.570 Base-Backbone interact. energy: -0.187 local terms energy: -86.433121 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -19.833 flat angles C4'-P-C4' energy: -13.712 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -18.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -105.952098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.952098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.952098 (E_RNA) where: Base-Base interactions energy: -34.933 where: short stacking energy: -34.823 Base-Backbone interact. energy: -1.257 local terms energy: -69.761708 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -9.471 tors. eta vs tors. theta energy: -4.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -106.143190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.143190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.143190 (E_RNA) where: Base-Base interactions energy: -41.819 where: short stacking energy: -35.956 Base-Backbone interact. energy: -0.245 local terms energy: -64.078857 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -16.094 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -13.579 tors. eta vs tors. theta energy: -0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -399.557173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.557173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.557173 (E_RNA) where: Base-Base interactions energy: -273.405 where: short stacking energy: -120.496 Base-Backbone interact. energy: -0.002 local terms energy: -126.150774 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -379.915167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.915167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.915167 (E_RNA) where: Base-Base interactions energy: -260.357 where: short stacking energy: -121.214 Base-Backbone interact. energy: -0.596 local terms energy: -118.962866 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -355.317497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.317497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.317497 (E_RNA) where: Base-Base interactions energy: -237.998 where: short stacking energy: -99.612 Base-Backbone interact. energy: -1.499 local terms energy: -115.819942 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -25.619 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -31.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -374.627156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.627156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.627156 (E_RNA) where: Base-Base interactions energy: -265.407 where: short stacking energy: -115.789 Base-Backbone interact. energy: -0.158 local terms energy: -109.062039 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -20.162 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -10.710 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -366.107200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.107200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.107200 (E_RNA) where: Base-Base interactions energy: -250.028 where: short stacking energy: -107.713 Base-Backbone interact. energy: 0.814 local terms energy: -116.893263 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -34.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -310.024270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.024270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.024270 (E_RNA) where: Base-Base interactions energy: -218.267 where: short stacking energy: -90.484 Base-Backbone interact. energy: -0.117 local terms energy: -91.640969 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: -24.403 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: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -341.957814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.957814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.957814 (E_RNA) where: Base-Base interactions energy: -244.441 where: short stacking energy: -109.054 Base-Backbone interact. energy: -0.830 local terms energy: -96.686662 where: bonds (distance) C4'-P energy: -16.158 bonds (distance) P-C4' energy: -14.253 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -11.534 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -286.067249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.067249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.067249 (E_RNA) where: Base-Base interactions energy: -190.044 where: short stacking energy: -86.567 Base-Backbone interact. energy: 0.490 local terms energy: -96.513083 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -12.137 tors. eta vs tors. theta energy: -19.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -124.148473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.148473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.148473 (E_RNA) where: Base-Base interactions energy: -47.382 where: short stacking energy: -45.599 Base-Backbone interact. energy: -0.108 local terms energy: -76.659346 where: bonds (distance) C4'-P energy: -22.296 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -2.440 tors. eta vs tors. theta energy: -15.793 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: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -105.949194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.949194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.949194 (E_RNA) where: Base-Base interactions energy: -41.238 where: short stacking energy: -23.427 Base-Backbone interact. energy: -0.859 local terms energy: -63.852513 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -9.623 tors. eta vs tors. theta energy: 6.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -397.642362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.642362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.642362 (E_RNA) where: Base-Base interactions energy: -275.251 where: short stacking energy: -124.206 Base-Backbone interact. energy: -0.009 local terms energy: -122.382414 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -390.833626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.833626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.833626 (E_RNA) where: Base-Base interactions energy: -269.835 where: short stacking energy: -121.025 Base-Backbone interact. energy: -0.011 local terms energy: -120.987885 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -22.750 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -33.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -375.123509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.123509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.123509 (E_RNA) where: Base-Base interactions energy: -258.738 where: short stacking energy: -114.982 Base-Backbone interact. energy: -0.356 local terms energy: -116.029127 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -377.540051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.540051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.540051 (E_RNA) where: Base-Base interactions energy: -256.855 where: short stacking energy: -113.076 Base-Backbone interact. energy: -0.088 local terms energy: -120.596681 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -359.809195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.809195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.809195 (E_RNA) where: Base-Base interactions energy: -248.208 where: short stacking energy: -111.991 Base-Backbone interact. energy: -0.028 local terms energy: -111.572744 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -33.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -349.162074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.162074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.162074 (E_RNA) where: Base-Base interactions energy: -235.191 where: short stacking energy: -99.526 Base-Backbone interact. energy: -0.197 local terms energy: -113.773728 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -17.499 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -31.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -304.944886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.944886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.944886 (E_RNA) where: Base-Base interactions energy: -212.245 where: short stacking energy: -88.760 Base-Backbone interact. energy: -0.551 local terms energy: -92.149598 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -21.806 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: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -309.009239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.009239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.009239 (E_RNA) where: Base-Base interactions energy: -210.949 where: short stacking energy: -90.796 Base-Backbone interact. energy: -0.207 local terms energy: -97.852927 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -10.603 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: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -103.383997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.383997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.383997 (E_RNA) where: Base-Base interactions energy: -38.364 where: short stacking energy: -33.934 Base-Backbone interact. energy: -0.046 local terms energy: -64.974002 where: bonds (distance) C4'-P energy: -24.253 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -6.645 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: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -104.285446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.285446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.285446 (E_RNA) where: Base-Base interactions energy: -36.156 where: short stacking energy: -36.156 Base-Backbone interact. energy: -0.257 local terms energy: -67.871664 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: 1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -394.537843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.537843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.537843 (E_RNA) where: Base-Base interactions energy: -265.139 where: short stacking energy: -110.526 Base-Backbone interact. energy: -0.942 local terms energy: -128.456775 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -18.350 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: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -398.261806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.261806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.261806 (E_RNA) where: Base-Base interactions energy: -270.736 where: short stacking energy: -128.527 Base-Backbone interact. energy: -0.035 local terms energy: -127.490542 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -18.975 flat angles C4'-P-C4' energy: -26.840 flat angles P-C4'-P energy: -19.079 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: 3, replica: 8 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -374.574344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.574344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.574344 (E_RNA) where: Base-Base interactions energy: -255.414 where: short stacking energy: -118.043 Base-Backbone interact. energy: -0.004 local terms energy: -119.157174 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -364.659962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.659962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.659962 (E_RNA) where: Base-Base interactions energy: -247.968 where: short stacking energy: -98.926 Base-Backbone interact. energy: -0.058 local terms energy: -116.633116 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -27.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -360.937796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.937796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.937796 (E_RNA) where: Base-Base interactions energy: -252.445 where: short stacking energy: -107.285 Base-Backbone interact. energy: -0.396 local terms energy: -108.096785 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -13.388 flat angles C4'-P-C4' energy: -22.995 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -345.696006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.696006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.696006 (E_RNA) where: Base-Base interactions energy: -236.716 where: short stacking energy: -106.487 Base-Backbone interact. energy: -0.673 local terms energy: -108.306688 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -340.020870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.020870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.020870 (E_RNA) where: Base-Base interactions energy: -236.231 where: short stacking energy: -109.232 Base-Backbone interact. energy: -0.363 local terms energy: -103.426424 where: bonds (distance) C4'-P energy: -16.316 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -11.055 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -273.057780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.057780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.057780 (E_RNA) where: Base-Base interactions energy: -183.359 where: short stacking energy: -81.233 Base-Backbone interact. energy: -0.939 local terms energy: -88.759518 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -17.730 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -20.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -112.510751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.510751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.510751 (E_RNA) where: Base-Base interactions energy: -48.991 where: short stacking energy: -32.050 Base-Backbone interact. energy: -0.265 local terms energy: -63.255272 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -16.306 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -1.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -114.186215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.186215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.186215 (E_RNA) where: Base-Base interactions energy: -41.901 where: short stacking energy: -42.801 Base-Backbone interact. energy: -0.266 local terms energy: -72.018584 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -14.778 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -396.943626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.943626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.943626 (E_RNA) where: Base-Base interactions energy: -270.421 where: short stacking energy: -119.440 Base-Backbone interact. energy: -0.997 local terms energy: -125.525289 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -381.524859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.524859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.524859 (E_RNA) where: Base-Base interactions energy: -259.821 where: short stacking energy: -120.469 Base-Backbone interact. energy: -0.066 local terms energy: -121.637487 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -34.817 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: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -382.430886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.430886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.430886 (E_RNA) where: Base-Base interactions energy: -256.059 where: short stacking energy: -119.435 Base-Backbone interact. energy: -0.746 local terms energy: -125.625178 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -15.370 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: 4, replica: 1 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -357.854053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.854053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.854053 (E_RNA) where: Base-Base interactions energy: -247.359 where: short stacking energy: -104.776 Base-Backbone interact. energy: -0.593 local terms energy: -109.901761 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -30.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -365.216747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.216747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.216747 (E_RNA) where: Base-Base interactions energy: -240.869 where: short stacking energy: -116.804 Base-Backbone interact. energy: 0.193 local terms energy: -124.540582 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -37.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -326.623348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.623348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.623348 (E_RNA) where: Base-Base interactions energy: -225.492 where: short stacking energy: -84.629 Base-Backbone interact. energy: -0.156 local terms energy: -100.975372 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -22.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -326.159821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.159821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.159821 (E_RNA) where: Base-Base interactions energy: -233.488 where: short stacking energy: -105.700 Base-Backbone interact. energy: -0.832 local terms energy: -91.839326 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -14.748 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -273.975012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.975012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.975012 (E_RNA) where: Base-Base interactions energy: -189.866 where: short stacking energy: -78.410 Base-Backbone interact. energy: -0.799 local terms energy: -83.309232 where: bonds (distance) C4'-P energy: -16.082 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -11.800 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -20.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -117.291564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.291564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.291564 (E_RNA) where: Base-Base interactions energy: -48.262 where: short stacking energy: -33.362 Base-Backbone interact. energy: -0.469 local terms energy: -68.560426 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -7.562 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: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -108.192590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.192590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.192590 (E_RNA) where: Base-Base interactions energy: -32.525 where: short stacking energy: -32.525 Base-Backbone interact. energy: -0.286 local terms energy: -75.381741 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -15.773 tors. eta vs tors. theta energy: -0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -396.767670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.767670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.767670 (E_RNA) where: Base-Base interactions energy: -266.321 where: short stacking energy: -123.143 Base-Backbone interact. energy: -0.023 local terms energy: -130.424287 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -384.766574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.766574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.766574 (E_RNA) where: Base-Base interactions energy: -260.777 where: short stacking energy: -122.110 Base-Backbone interact. energy: -0.000 local terms energy: -123.989057 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -18.124 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: 1 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -383.480297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.480297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.480297 (E_RNA) where: Base-Base interactions energy: -252.673 where: short stacking energy: -112.922 Base-Backbone interact. energy: -0.508 local terms energy: -130.299016 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -39.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -368.227366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.227366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.227366 (E_RNA) where: Base-Base interactions energy: -246.882 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.017 local terms energy: -121.328580 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -317.251018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.251018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.251018 (E_RNA) where: Base-Base interactions energy: -213.328 where: short stacking energy: -77.494 Base-Backbone interact. energy: -0.422 local terms energy: -103.501702 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -25.273 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: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -354.770498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.770498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.770498 (E_RNA) where: Base-Base interactions energy: -236.532 where: short stacking energy: -105.326 Base-Backbone interact. energy: -0.180 local terms energy: -118.059030 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -32.909 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: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -298.627548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.627548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.627548 (E_RNA) where: Base-Base interactions energy: -202.032 where: short stacking energy: -89.204 Base-Backbone interact. energy: -0.065 local terms energy: -96.530343 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -21.674 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -14.350 tors. eta vs tors. theta energy: -21.325 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: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -280.712026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.712026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.712026 (E_RNA) where: Base-Base interactions energy: -183.425 where: short stacking energy: -76.146 Base-Backbone interact. energy: -0.880 local terms energy: -96.406339 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -15.651 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -110.754190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.754190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.754190 (E_RNA) where: Base-Base interactions energy: -40.745 where: short stacking energy: -32.542 Base-Backbone interact. energy: -0.073 local terms energy: -69.936448 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: 1.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -121.205078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.205078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.205078 (E_RNA) where: Base-Base interactions energy: -35.243 where: short stacking energy: -35.243 Base-Backbone interact. energy: -0.184 local terms energy: -85.777836 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -3.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -383.200493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.200493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.200493 (E_RNA) where: Base-Base interactions energy: -252.897 where: short stacking energy: -114.115 Base-Backbone interact. energy: -0.645 local terms energy: -129.658335 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -19.266 tors. eta vs tors. theta energy: -36.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -378.792563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.792563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.792563 (E_RNA) where: Base-Base interactions energy: -255.900 where: short stacking energy: -112.845 Base-Backbone interact. energy: -0.259 local terms energy: -122.633566 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -35.865 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: 7 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -380.570572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.570572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.570572 (E_RNA) where: Base-Base interactions energy: -256.418 where: short stacking energy: -112.594 Base-Backbone interact. energy: -0.001 local terms energy: -124.151688 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -334.029706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.029706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.029706 (E_RNA) where: Base-Base interactions energy: -222.214 where: short stacking energy: -104.324 Base-Backbone interact. energy: 1.852 local terms energy: -113.668297 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -21.940 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -364.085935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.085935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.085935 (E_RNA) where: Base-Base interactions energy: -245.545 where: short stacking energy: -106.888 Base-Backbone interact. energy: -0.013 local terms energy: -118.527650 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -32.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -312.263033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.263033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.263033 (E_RNA) where: Base-Base interactions energy: -213.337 where: short stacking energy: -87.173 Base-Backbone interact. energy: -0.637 local terms energy: -98.288885 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -26.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -346.854220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.854220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.854220 (E_RNA) where: Base-Base interactions energy: -233.630 where: short stacking energy: -102.268 Base-Backbone interact. energy: -0.004 local terms energy: -113.219988 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -31.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -287.991037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.991037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.991037 (E_RNA) where: Base-Base interactions energy: -196.748 where: short stacking energy: -79.833 Base-Backbone interact. energy: -0.232 local terms energy: -91.011284 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -16.651 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -18.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -123.101203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.101203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.101203 (E_RNA) where: Base-Base interactions energy: -53.467 where: short stacking energy: -49.600 Base-Backbone interact. energy: -0.377 local terms energy: -69.257282 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -7.319 tors. eta vs tors. theta energy: -3.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -114.914190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.914190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.914190 (E_RNA) where: Base-Base interactions energy: -46.953 where: short stacking energy: -40.062 Base-Backbone interact. energy: 0.216 local terms energy: -68.177023 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -12.587 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -3.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -399.368481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.368481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.368481 (E_RNA) where: Base-Base interactions energy: -268.792 where: short stacking energy: -130.667 Base-Backbone interact. energy: -0.418 local terms energy: -130.158661 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -382.443971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.443971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.443971 (E_RNA) where: Base-Base interactions energy: -259.142 where: short stacking energy: -118.321 Base-Backbone interact. energy: -0.350 local terms energy: -122.952036 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -22.205 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -37.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -373.009545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.009545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.009545 (E_RNA) where: Base-Base interactions energy: -253.037 where: short stacking energy: -111.741 Base-Backbone interact. energy: -0.002 local terms energy: -119.970434 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -316.691170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.691170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.691170 (E_RNA) where: Base-Base interactions energy: -208.985 where: short stacking energy: -90.188 Base-Backbone interact. energy: -0.345 local terms energy: -107.361870 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -19.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -349.959472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.959472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.959472 (E_RNA) where: Base-Base interactions energy: -233.366 where: short stacking energy: -101.226 Base-Backbone interact. energy: -0.125 local terms energy: -116.468480 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -32.869 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: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -346.619135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.619135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.619135 (E_RNA) where: Base-Base interactions energy: -237.470 where: short stacking energy: -104.121 Base-Backbone interact. energy: -0.134 local terms energy: -109.015468 where: bonds (distance) C4'-P energy: -24.888 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -22.066 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -29.966 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: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -348.347257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.347257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.347257 (E_RNA) where: Base-Base interactions energy: -240.834 where: short stacking energy: -110.372 Base-Backbone interact. energy: -0.306 local terms energy: -107.207408 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -16.065 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -237.083034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.083034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.083034 (E_RNA) where: Base-Base interactions energy: -146.233 where: short stacking energy: -67.566 Base-Backbone interact. energy: -0.158 local terms energy: -90.692042 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -15.902 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -15.433 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: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -121.781076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.781076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.781076 (E_RNA) where: Base-Base interactions energy: -58.658 where: short stacking energy: -34.695 Base-Backbone interact. energy: -0.183 local terms energy: -62.940526 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -5.485 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: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -112.617646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.617646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.617646 (E_RNA) where: Base-Base interactions energy: -41.883 where: short stacking energy: -32.240 Base-Backbone interact. energy: -1.253 local terms energy: -69.481677 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -17.066 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: 0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -394.334422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.334422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.334422 (E_RNA) where: Base-Base interactions energy: -267.663 where: short stacking energy: -119.989 Base-Backbone interact. energy: -0.028 local terms energy: -126.643530 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -386.400071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.400071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.400071 (E_RNA) where: Base-Base interactions energy: -265.792 where: short stacking energy: -118.657 Base-Backbone interact. energy: -0.187 local terms energy: -120.420532 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -385.665948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.665948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.665948 (E_RNA) where: Base-Base interactions energy: -259.900 where: short stacking energy: -121.405 Base-Backbone interact. energy: -0.557 local terms energy: -125.208870 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -23.541 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -18.387 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -362.128024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.128024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.128024 (E_RNA) where: Base-Base interactions energy: -246.076 where: short stacking energy: -109.160 Base-Backbone interact. energy: -0.320 local terms energy: -115.731996 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -20.041 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -32.359 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: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -324.972547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.972547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.972547 (E_RNA) where: Base-Base interactions energy: -226.370 where: short stacking energy: -96.564 Base-Backbone interact. energy: -0.306 local terms energy: -98.296368 where: bonds (distance) C4'-P energy: -16.871 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -18.055 flat angles P-C4'-P energy: -10.317 tors. eta vs tors. theta energy: -28.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -359.157632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.157632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.157632 (E_RNA) where: Base-Base interactions energy: -239.428 where: short stacking energy: -107.316 Base-Backbone interact. energy: -0.048 local terms energy: -119.682269 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -20.024 tors. eta vs tors. theta energy: -33.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -341.865594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.865594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.865594 (E_RNA) where: Base-Base interactions energy: -232.440 where: short stacking energy: -90.903 Base-Backbone interact. energy: -0.117 local terms energy: -109.308909 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -23.346 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -214.499639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.499639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.499639 (E_RNA) where: Base-Base interactions energy: -127.049 where: short stacking energy: -54.529 Base-Backbone interact. energy: -1.089 local terms energy: -86.361206 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -9.297 tors. eta vs tors. theta energy: -13.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -106.816205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.816205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.816205 (E_RNA) where: Base-Base interactions energy: -49.498 where: short stacking energy: -28.548 Base-Backbone interact. energy: -0.286 local terms energy: -57.032533 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -16.859 flat angles C4'-P-C4' energy: -13.304 flat angles P-C4'-P energy: -5.756 tors. eta vs tors. theta energy: 1.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -112.825447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.825447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.825447 (E_RNA) where: Base-Base interactions energy: -32.765 where: short stacking energy: -32.515 Base-Backbone interact. energy: -0.035 local terms energy: -80.025117 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -0.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -398.140491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.140491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.140491 (E_RNA) where: Base-Base interactions energy: -275.049 where: short stacking energy: -126.718 Base-Backbone interact. energy: -0.472 local terms energy: -122.619147 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -39.625 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: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -392.012961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.012961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.012961 (E_RNA) where: Base-Base interactions energy: -262.475 where: short stacking energy: -120.590 Base-Backbone interact. energy: -0.519 local terms energy: -129.018319 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -373.466230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.466230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.466230 (E_RNA) where: Base-Base interactions energy: -256.201 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.429 local terms energy: -116.836071 where: bonds (distance) C4'-P energy: -25.757 bonds (distance) P-C4' energy: -15.811 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -33.926 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: 8 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -366.019472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.019472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.019472 (E_RNA) where: Base-Base interactions energy: -250.438 where: short stacking energy: -112.772 Base-Backbone interact. energy: -0.850 local terms energy: -114.731282 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -360.784709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.784709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.784709 (E_RNA) where: Base-Base interactions energy: -242.577 where: short stacking energy: -109.038 Base-Backbone interact. energy: -0.692 local terms energy: -117.515308 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -315.106959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.106959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.106959 (E_RNA) where: Base-Base interactions energy: -212.386 where: short stacking energy: -95.016 Base-Backbone interact. energy: 1.076 local terms energy: -103.797477 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -22.915 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: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -325.085597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.085597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.085597 (E_RNA) where: Base-Base interactions energy: -223.476 where: short stacking energy: -99.784 Base-Backbone interact. energy: -0.049 local terms energy: -101.560502 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -15.757 tors. eta vs tors. theta energy: -30.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -215.075743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.075743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.075743 (E_RNA) where: Base-Base interactions energy: -120.194 where: short stacking energy: -56.712 Base-Backbone interact. energy: -0.692 local terms energy: -94.189078 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -12.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -114.788496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.788496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.788496 (E_RNA) where: Base-Base interactions energy: -41.777 where: short stacking energy: -27.167 Base-Backbone interact. energy: -0.791 local terms energy: -72.220521 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -16.301 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -104.288219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.288219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.288219 (E_RNA) where: Base-Base interactions energy: -34.525 where: short stacking energy: -31.016 Base-Backbone interact. energy: 0.044 local terms energy: -69.807067 where: bonds (distance) C4'-P energy: -13.693 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -19.493 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -393.847181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.847181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.847181 (E_RNA) where: Base-Base interactions energy: -263.247 where: short stacking energy: -120.152 Base-Backbone interact. energy: 0.209 local terms energy: -130.809521 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -20.421 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -380.087927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.087927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.087927 (E_RNA) where: Base-Base interactions energy: -257.298 where: short stacking energy: -113.935 Base-Backbone interact. energy: 0.862 local terms energy: -123.651526 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -34.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -373.196755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.196755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.196755 (E_RNA) where: Base-Base interactions energy: -250.727 where: short stacking energy: -110.279 Base-Backbone interact. energy: -0.134 local terms energy: -122.335494 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -23.036 flat angles P-C4'-P energy: -19.174 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: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -373.999028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.999028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.999028 (E_RNA) where: Base-Base interactions energy: -253.672 where: short stacking energy: -113.958 Base-Backbone interact. energy: -0.176 local terms energy: -120.150931 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -19.371 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: 5, replica: 8 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -362.697212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.697212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.697212 (E_RNA) where: Base-Base interactions energy: -248.161 where: short stacking energy: -108.670 Base-Backbone interact. energy: -0.141 local terms energy: -114.395352 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -33.760 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: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -319.256832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.256832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.256832 (E_RNA) where: Base-Base interactions energy: -228.852 where: short stacking energy: -93.111 Base-Backbone interact. energy: -0.501 local terms energy: -89.903729 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -22.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -300.521557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.521557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.521557 (E_RNA) where: Base-Base interactions energy: -192.134 where: short stacking energy: -81.116 Base-Backbone interact. energy: 0.547 local terms energy: -108.934499 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -20.738 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -210.663887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.663887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.663887 (E_RNA) where: Base-Base interactions energy: -132.831 where: short stacking energy: -57.420 Base-Backbone interact. energy: -0.369 local terms energy: -77.464228 where: bonds (distance) C4'-P energy: -15.573 bonds (distance) P-C4' energy: -15.455 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -11.442 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: 10 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -113.692217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.692217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.692217 (E_RNA) where: Base-Base interactions energy: -36.349 where: short stacking energy: -25.189 Base-Backbone interact. energy: 0.103 local terms energy: -77.446124 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -13.769 flat angles P-C4'-P energy: -11.909 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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -114.526886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.526886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.526886 (E_RNA) where: Base-Base interactions energy: -37.979 where: short stacking energy: -35.157 Base-Backbone interact. energy: 1.841 local terms energy: -78.388659 where: bonds (distance) C4'-P energy: -17.392 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -3.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -400.393921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.393921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.393921 (E_RNA) where: Base-Base interactions energy: -273.552 where: short stacking energy: -124.076 Base-Backbone interact. energy: -0.471 local terms energy: -126.370149 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -38.336 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: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -388.387138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.387138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.387138 (E_RNA) where: Base-Base interactions energy: -269.227 where: short stacking energy: -120.520 Base-Backbone interact. energy: -0.142 local terms energy: -119.018530 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -15.535 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: 196 Temperature: 1.000000 Total energy: -381.452015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.452015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.452015 (E_RNA) where: Base-Base interactions energy: -257.416 where: short stacking energy: -115.817 Base-Backbone interact. energy: -0.106 local terms energy: -123.929908 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -376.051093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.051093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.051093 (E_RNA) where: Base-Base interactions energy: -256.109 where: short stacking energy: -106.561 Base-Backbone interact. energy: -0.383 local terms energy: -119.559635 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -37.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -361.360001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.360001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.360001 (E_RNA) where: Base-Base interactions energy: -245.095 where: short stacking energy: -107.097 Base-Backbone interact. energy: -0.462 local terms energy: -115.802641 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -13.801 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: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -314.699146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.699146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.699146 (E_RNA) where: Base-Base interactions energy: -213.563 where: short stacking energy: -87.099 Base-Backbone interact. energy: -0.074 local terms energy: -101.062876 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -18.356 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -23.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -295.253455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.253455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.253455 (E_RNA) where: Base-Base interactions energy: -193.594 where: short stacking energy: -84.613 Base-Backbone interact. energy: -0.937 local terms energy: -100.722022 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -210.579857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.579857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.579857 (E_RNA) where: Base-Base interactions energy: -129.574 where: short stacking energy: -63.141 Base-Backbone interact. energy: -0.151 local terms energy: -80.855502 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -12.530 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -21.255 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: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -117.049136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.049136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.049136 (E_RNA) where: Base-Base interactions energy: -43.201 where: short stacking energy: -32.129 Base-Backbone interact. energy: -1.892 local terms energy: -71.955721 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -18.404 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: 3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -106.049335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.049335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.049335 (E_RNA) where: Base-Base interactions energy: -35.558 where: short stacking energy: -33.453 Base-Backbone interact. energy: 0.538 local terms energy: -71.029258 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -16.695 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: 2.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -388.898535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.898535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.898535 (E_RNA) where: Base-Base interactions energy: -264.800 where: short stacking energy: -120.377 Base-Backbone interact. energy: -0.910 local terms energy: -123.189118 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -17.405 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: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -377.953236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.953236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.953236 (E_RNA) where: Base-Base interactions energy: -256.369 where: short stacking energy: -115.360 Base-Backbone interact. energy: -0.013 local terms energy: -121.570886 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.939 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -386.159597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.159597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.159597 (E_RNA) where: Base-Base interactions energy: -265.782 where: short stacking energy: -120.200 Base-Backbone interact. energy: -0.463 local terms energy: -119.914265 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -17.707 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: 4, replica: 1 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -383.540736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.540736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.540736 (E_RNA) where: Base-Base interactions energy: -263.222 where: short stacking energy: -116.919 Base-Backbone interact. energy: -0.752 local terms energy: -119.566894 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -36.789 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: 8 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -356.291574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.291574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.291574 (E_RNA) where: Base-Base interactions energy: -241.893 where: short stacking energy: -107.564 Base-Backbone interact. energy: -0.098 local terms energy: -114.300996 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -29.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -307.604579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.604579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.604579 (E_RNA) where: Base-Base interactions energy: -204.188 where: short stacking energy: -103.210 Base-Backbone interact. energy: -0.094 local terms energy: -103.321909 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -22.833 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: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -309.162452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.162452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.162452 (E_RNA) where: Base-Base interactions energy: -202.603 where: short stacking energy: -81.167 Base-Backbone interact. energy: -0.131 local terms energy: -106.428258 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -22.053 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: 197 Temperature: 1.250000 Total energy: -251.441479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.441479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.441479 (E_RNA) where: Base-Base interactions energy: -163.303 where: short stacking energy: -77.255 Base-Backbone interact. energy: -0.056 local terms energy: -88.082323 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -15.429 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: -17.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -112.564437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.564437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.564437 (E_RNA) where: Base-Base interactions energy: -33.486 where: short stacking energy: -28.488 Base-Backbone interact. energy: -0.745 local terms energy: -78.333204 where: bonds (distance) C4'-P energy: -16.226 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -15.721 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -7.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -106.581650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.581650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.581650 (E_RNA) where: Base-Base interactions energy: -37.349 where: short stacking energy: -32.488 Base-Backbone interact. energy: 0.505 local terms energy: -69.737708 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: 0.014 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: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -394.179763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.179763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.179763 (E_RNA) where: Base-Base interactions energy: -269.784 where: short stacking energy: -112.565 Base-Backbone interact. energy: -0.059 local terms energy: -124.336377 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -33.516 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -399.692782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.692782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.692782 (E_RNA) where: Base-Base interactions energy: -272.512 where: short stacking energy: -124.615 Base-Backbone interact. energy: 0.086 local terms energy: -127.266874 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -388.929942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.929942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.929942 (E_RNA) where: Base-Base interactions energy: -262.841 where: short stacking energy: -122.167 Base-Backbone interact. energy: -0.005 local terms energy: -126.083332 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -369.360244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.360244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.360244 (E_RNA) where: Base-Base interactions energy: -251.713 where: short stacking energy: -108.722 Base-Backbone interact. energy: -0.845 local terms energy: -116.802520 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -31.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -373.395204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.395204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.395204 (E_RNA) where: Base-Base interactions energy: -254.412 where: short stacking energy: -111.045 Base-Backbone interact. energy: -1.075 local terms energy: -117.907986 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: -38.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -315.357141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.357141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.357141 (E_RNA) where: Base-Base interactions energy: -199.942 where: short stacking energy: -92.247 Base-Backbone interact. energy: -0.344 local terms energy: -115.071421 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -29.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -295.384672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.384672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.384672 (E_RNA) where: Base-Base interactions energy: -195.914 where: short stacking energy: -74.785 Base-Backbone interact. energy: -1.082 local terms energy: -98.389238 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -18.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -245.000983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.000983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.000983 (E_RNA) where: Base-Base interactions energy: -154.488 where: short stacking energy: -65.423 Base-Backbone interact. energy: 0.974 local terms energy: -91.486858 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -14.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -112.928998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.928998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.928998 (E_RNA) where: Base-Base interactions energy: -46.370 where: short stacking energy: -46.093 Base-Backbone interact. energy: -0.299 local terms energy: -66.259507 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -4.556 tors. eta vs tors. theta energy: -4.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -111.423668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.423668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.423668 (E_RNA) where: Base-Base interactions energy: -51.117 where: short stacking energy: -36.332 Base-Backbone interact. energy: -0.729 local terms energy: -59.577089 where: bonds (distance) C4'-P energy: -13.817 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -11.382 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: 1, replica: 2 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -389.994249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.994249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.994249 (E_RNA) where: Base-Base interactions energy: -262.299 where: short stacking energy: -111.039 Base-Backbone interact. energy: -0.357 local terms energy: -127.337976 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -23.013 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -32.227 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: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -387.328311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.328311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.328311 (E_RNA) where: Base-Base interactions energy: -263.326 where: short stacking energy: -126.532 Base-Backbone interact. energy: -0.013 local terms energy: -123.989116 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -22.590 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -372.873394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.873394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.873394 (E_RNA) where: Base-Base interactions energy: -249.398 where: short stacking energy: -104.545 Base-Backbone interact. energy: -0.101 local terms energy: -123.374093 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -34.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -368.963811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.963811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.963811 (E_RNA) where: Base-Base interactions energy: -237.534 where: short stacking energy: -112.009 Base-Backbone interact. energy: -0.005 local terms energy: -131.425263 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -20.346 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: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -366.593249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.593249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.593249 (E_RNA) where: Base-Base interactions energy: -256.548 where: short stacking energy: -114.533 Base-Backbone interact. energy: -0.014 local terms energy: -110.030826 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -313.150633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.150633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.150633 (E_RNA) where: Base-Base interactions energy: -207.730 where: short stacking energy: -83.178 Base-Backbone interact. energy: -0.454 local terms energy: -104.966120 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -24.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -308.099122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.099122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.099122 (E_RNA) where: Base-Base interactions energy: -205.375 where: short stacking energy: -84.121 Base-Backbone interact. energy: -0.129 local terms energy: -102.594721 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -22.135 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -24.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -232.182269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.182269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.182269 (E_RNA) where: Base-Base interactions energy: -143.283 where: short stacking energy: -61.886 Base-Backbone interact. energy: -0.185 local terms energy: -88.714846 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -14.511 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: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -106.891509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.891509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.891509 (E_RNA) where: Base-Base interactions energy: -35.383 where: short stacking energy: -35.189 Base-Backbone interact. energy: -0.335 local terms energy: -71.173573 where: bonds (distance) C4'-P energy: -14.413 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -14.128 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -104.119921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.119921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.119921 (E_RNA) where: Base-Base interactions energy: -38.261 where: short stacking energy: -35.846 Base-Backbone interact. energy: 1.695 local terms energy: -67.553792 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: 1.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -391.427259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.427259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.427259 (E_RNA) where: Base-Base interactions energy: -264.438 where: short stacking energy: -122.834 Base-Backbone interact. energy: -0.020 local terms energy: -126.969114 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -17.184 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: 2, replica: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -386.401798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.401798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.401798 (E_RNA) where: Base-Base interactions energy: -261.096 where: short stacking energy: -120.446 Base-Backbone interact. energy: -0.004 local terms energy: -125.302134 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -384.383435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.383435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.383435 (E_RNA) where: Base-Base interactions energy: -259.004 where: short stacking energy: -114.887 Base-Backbone interact. energy: -0.223 local terms energy: -125.156819 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -360.874752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.874752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.874752 (E_RNA) where: Base-Base interactions energy: -245.077 where: short stacking energy: -104.255 Base-Backbone interact. energy: 0.021 local terms energy: -115.818677 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -12.952 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: 5, replica: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -338.440286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.440286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.440286 (E_RNA) where: Base-Base interactions energy: -216.192 where: short stacking energy: -97.020 Base-Backbone interact. energy: -0.019 local terms energy: -122.230144 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -315.424418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.424418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.424418 (E_RNA) where: Base-Base interactions energy: -214.845 where: short stacking energy: -86.981 Base-Backbone interact. energy: -0.103 local terms energy: -100.476905 where: bonds (distance) C4'-P energy: -11.255 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -21.906 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -31.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -303.587949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.587949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.587949 (E_RNA) where: Base-Base interactions energy: -206.276 where: short stacking energy: -87.083 Base-Backbone interact. energy: -0.279 local terms energy: -97.033366 where: bonds (distance) C4'-P energy: -25.949 bonds (distance) P-C4' energy: -17.129 flat angles C4'-P-C4' energy: -15.973 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -229.117596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.117596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.117596 (E_RNA) where: Base-Base interactions energy: -146.120 where: short stacking energy: -69.273 Base-Backbone interact. energy: -0.517 local terms energy: -82.479727 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -16.765 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -11.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -109.591460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.591460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.591460 (E_RNA) where: Base-Base interactions energy: -38.228 where: short stacking energy: -37.389 Base-Backbone interact. energy: -0.932 local terms energy: -70.431442 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -6.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -113.705148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.705148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.705148 (E_RNA) where: Base-Base interactions energy: -42.023 where: short stacking energy: -36.697 Base-Backbone interact. energy: -1.121 local terms energy: -70.561530 where: bonds (distance) C4'-P energy: -20.673 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -13.135 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -394.810231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.810231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.810231 (E_RNA) where: Base-Base interactions energy: -273.659 where: short stacking energy: -122.195 Base-Backbone interact. energy: -0.000 local terms energy: -121.151435 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -15.903 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -388.526768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.526768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.526768 (E_RNA) where: Base-Base interactions energy: -254.934 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.029 local terms energy: -133.563466 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -378.653670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.653670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.653670 (E_RNA) where: Base-Base interactions energy: -257.086 where: short stacking energy: -114.660 Base-Backbone interact. energy: 1.476 local terms energy: -123.043612 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -18.482 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: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -361.995039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.995039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.995039 (E_RNA) where: Base-Base interactions energy: -246.120 where: short stacking energy: -110.207 Base-Backbone interact. energy: -0.200 local terms energy: -115.675014 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -31.955 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: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -353.980279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.980279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.980279 (E_RNA) where: Base-Base interactions energy: -235.688 where: short stacking energy: -101.225 Base-Backbone interact. energy: -0.122 local terms energy: -118.170297 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -30.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -313.000160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.000160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.000160 (E_RNA) where: Base-Base interactions energy: -209.963 where: short stacking energy: -92.037 Base-Backbone interact. energy: -0.432 local terms energy: -102.605348 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -17.931 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -29.128 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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -299.993303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.993303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.993303 (E_RNA) where: Base-Base interactions energy: -207.742 where: short stacking energy: -84.797 Base-Backbone interact. energy: -0.014 local terms energy: -92.236670 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -19.036 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: -23.724 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: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -230.778921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.778921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.778921 (E_RNA) where: Base-Base interactions energy: -147.596 where: short stacking energy: -55.953 Base-Backbone interact. energy: -0.112 local terms energy: -83.070496 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -19.707 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -11.933 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: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -114.757315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.757315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.757315 (E_RNA) where: Base-Base interactions energy: -49.307 where: short stacking energy: -49.307 Base-Backbone interact. energy: -0.416 local terms energy: -65.034711 where: bonds (distance) C4'-P energy: -15.319 bonds (distance) P-C4' energy: -14.144 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -11.912 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -113.192440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.192440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.192440 (E_RNA) where: Base-Base interactions energy: -43.395 where: short stacking energy: -29.879 Base-Backbone interact. energy: -0.124 local terms energy: -69.673976 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: 2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -380.200251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.200251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.200251 (E_RNA) where: Base-Base interactions energy: -251.604 where: short stacking energy: -111.937 Base-Backbone interact. energy: -0.015 local terms energy: -128.581299 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -21.240 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -386.387121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.387121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.387121 (E_RNA) where: Base-Base interactions energy: -260.925 where: short stacking energy: -113.844 Base-Backbone interact. energy: -0.006 local terms energy: -125.455967 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -24.568 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -392.362422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.362422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.362422 (E_RNA) where: Base-Base interactions energy: -268.124 where: short stacking energy: -117.044 Base-Backbone interact. energy: -0.335 local terms energy: -123.903601 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -377.275270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.275270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.275270 (E_RNA) where: Base-Base interactions energy: -251.973 where: short stacking energy: -114.113 Base-Backbone interact. energy: -2.228 local terms energy: -123.073730 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -369.017178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.017178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.017178 (E_RNA) where: Base-Base interactions energy: -248.131 where: short stacking energy: -115.728 Base-Backbone interact. energy: -0.457 local terms energy: -120.429261 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -32.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -312.449284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.449284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.449284 (E_RNA) where: Base-Base interactions energy: -203.332 where: short stacking energy: -88.110 Base-Backbone interact. energy: -0.217 local terms energy: -108.900630 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -26.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -321.835650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.835650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.835650 (E_RNA) where: Base-Base interactions energy: -215.779 where: short stacking energy: -92.885 Base-Backbone interact. energy: -0.167 local terms energy: -105.889973 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -19.417 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -212.788088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.788088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.788088 (E_RNA) where: Base-Base interactions energy: -120.296 where: short stacking energy: -66.697 Base-Backbone interact. energy: 1.103 local terms energy: -93.595542 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -118.829156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.829156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.829156 (E_RNA) where: Base-Base interactions energy: -46.084 where: short stacking energy: -45.480 Base-Backbone interact. energy: -0.182 local terms energy: -72.563256 where: bonds (distance) C4'-P energy: -13.728 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -17.366 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -7.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -111.441987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.441987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.441987 (E_RNA) where: Base-Base interactions energy: -42.982 where: short stacking energy: -33.445 Base-Backbone interact. energy: -0.317 local terms energy: -68.143519 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -7.733 tors. eta vs tors. theta energy: 1.554 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: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -390.512727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.512727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.512727 (E_RNA) where: Base-Base interactions energy: -266.372 where: short stacking energy: -118.573 Base-Backbone interact. energy: -0.394 local terms energy: -123.746579 where: bonds (distance) C4'-P energy: -24.988 bonds (distance) P-C4' energy: -17.652 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -18.985 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -383.544897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.544897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.544897 (E_RNA) where: Base-Base interactions energy: -256.950 where: short stacking energy: -122.426 Base-Backbone interact. energy: -0.011 local terms energy: -126.584595 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -35.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -380.023040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.023040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.023040 (E_RNA) where: Base-Base interactions energy: -255.253 where: short stacking energy: -117.117 Base-Backbone interact. energy: -0.075 local terms energy: -124.694794 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -18.278 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -371.127212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.127212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.127212 (E_RNA) where: Base-Base interactions energy: -257.217 where: short stacking energy: -115.998 Base-Backbone interact. energy: 0.342 local terms energy: -114.252780 where: bonds (distance) C4'-P energy: -15.289 bonds (distance) P-C4' energy: -20.970 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -356.100652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.100652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.100652 (E_RNA) where: Base-Base interactions energy: -233.663 where: short stacking energy: -103.421 Base-Backbone interact. energy: -0.301 local terms energy: -122.136868 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -315.505691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.505691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.505691 (E_RNA) where: Base-Base interactions energy: -204.145 where: short stacking energy: -94.681 Base-Backbone interact. energy: -0.007 local terms energy: -111.353767 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -26.670 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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -323.369239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.369239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.369239 (E_RNA) where: Base-Base interactions energy: -235.650 where: short stacking energy: -94.190 Base-Backbone interact. energy: -0.289 local terms energy: -87.430135 where: bonds (distance) C4'-P energy: -14.604 bonds (distance) P-C4' energy: -11.454 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -25.370 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: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -234.718717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.718717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.718717 (E_RNA) where: Base-Base interactions energy: -154.407 where: short stacking energy: -65.000 Base-Backbone interact. energy: -0.123 local terms energy: -80.188804 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -15.754 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: 10 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -120.162751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.162751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.162751 (E_RNA) where: Base-Base interactions energy: -35.923 where: short stacking energy: -35.923 Base-Backbone interact. energy: 0.002 local terms energy: -84.242172 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -18.267 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -8.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -111.472751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.472751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.472751 (E_RNA) where: Base-Base interactions energy: -36.803 where: short stacking energy: -31.284 Base-Backbone interact. energy: -0.753 local terms energy: -73.917275 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -16.723 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -396.166092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.166092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.166092 (E_RNA) where: Base-Base interactions energy: -273.680 where: short stacking energy: -121.712 Base-Backbone interact. energy: -0.001 local terms energy: -122.485337 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -386.573024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.573024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.573024 (E_RNA) where: Base-Base interactions energy: -266.162 where: short stacking energy: -124.448 Base-Backbone interact. energy: -0.026 local terms energy: -120.385250 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -375.350931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.350931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.350931 (E_RNA) where: Base-Base interactions energy: -258.278 where: short stacking energy: -119.955 Base-Backbone interact. energy: -0.004 local terms energy: -117.069674 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -12.177 tors. eta vs tors. theta energy: -37.683 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -363.352265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.352265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.352265 (E_RNA) where: Base-Base interactions energy: -254.930 where: short stacking energy: -112.837 Base-Backbone interact. energy: -0.721 local terms energy: -107.701821 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -21.806 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -333.807411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.807411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.807411 (E_RNA) where: Base-Base interactions energy: -213.716 where: short stacking energy: -99.981 Base-Backbone interact. energy: -0.339 local terms energy: -119.751727 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -364.227566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.227566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.227566 (E_RNA) where: Base-Base interactions energy: -252.143 where: short stacking energy: -109.768 Base-Backbone interact. energy: -0.013 local terms energy: -112.071127 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -32.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -320.247093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.247093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.247093 (E_RNA) where: Base-Base interactions energy: -220.088 where: short stacking energy: -87.259 Base-Backbone interact. energy: -0.349 local terms energy: -99.809218 where: bonds (distance) C4'-P energy: -14.605 bonds (distance) P-C4' energy: -20.604 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -22.937 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: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -236.269480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.269480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.269480 (E_RNA) where: Base-Base interactions energy: -147.708 where: short stacking energy: -67.531 Base-Backbone interact. energy: 0.665 local terms energy: -89.225959 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -13.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -115.144026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.144026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.144026 (E_RNA) where: Base-Base interactions energy: -40.967 where: short stacking energy: -27.548 Base-Backbone interact. energy: -0.134 local terms energy: -74.042635 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -0.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -117.110897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.110897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.110897 (E_RNA) where: Base-Base interactions energy: -42.361 where: short stacking energy: -41.299 Base-Backbone interact. energy: -0.187 local terms energy: -74.562473 where: bonds (distance) C4'-P energy: -14.631 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -397.239579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.239579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.239579 (E_RNA) where: Base-Base interactions energy: -271.706 where: short stacking energy: -128.174 Base-Backbone interact. energy: -0.042 local terms energy: -125.491052 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -391.791562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.791562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.791562 (E_RNA) where: Base-Base interactions energy: -259.723 where: short stacking energy: -116.609 Base-Backbone interact. energy: -0.661 local terms energy: -131.407212 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -26.842 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -38.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -381.229441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.229441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.229441 (E_RNA) where: Base-Base interactions energy: -262.255 where: short stacking energy: -115.547 Base-Backbone interact. energy: -0.479 local terms energy: -118.495525 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -34.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -381.444341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.444341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.444341 (E_RNA) where: Base-Base interactions energy: -255.218 where: short stacking energy: -111.303 Base-Backbone interact. energy: -0.128 local terms energy: -126.098276 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -317.280620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.280620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.280620 (E_RNA) where: Base-Base interactions energy: -206.367 where: short stacking energy: -96.099 Base-Backbone interact. energy: 0.351 local terms energy: -111.264662 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -19.344 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -13.462 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: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -364.620876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.620876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.620876 (E_RNA) where: Base-Base interactions energy: -249.990 where: short stacking energy: -111.954 Base-Backbone interact. energy: -0.292 local terms energy: -114.338484 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -17.298 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: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -306.083443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.083443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.083443 (E_RNA) where: Base-Base interactions energy: -197.210 where: short stacking energy: -80.588 Base-Backbone interact. energy: -0.606 local terms energy: -108.267987 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -19.471 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -26.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -224.433233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.433233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.433233 (E_RNA) where: Base-Base interactions energy: -133.811 where: short stacking energy: -60.499 Base-Backbone interact. energy: -0.296 local terms energy: -90.326144 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -10.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -109.595567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.595567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.595567 (E_RNA) where: Base-Base interactions energy: -47.815 where: short stacking energy: -40.865 Base-Backbone interact. energy: 0.335 local terms energy: -62.116254 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -14.343 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -7.881 tors. eta vs tors. theta energy: 0.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -130.537437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.537437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.537437 (E_RNA) where: Base-Base interactions energy: -61.690 where: short stacking energy: -37.998 Base-Backbone interact. energy: -0.465 local terms energy: -68.382659 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -20.116 flat angles P-C4'-P energy: -5.702 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: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -398.045999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.045999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.045999 (E_RNA) where: Base-Base interactions energy: -264.178 where: short stacking energy: -116.933 Base-Backbone interact. energy: -0.280 local terms energy: -133.587748 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -382.601907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.601907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.601907 (E_RNA) where: Base-Base interactions energy: -260.602 where: short stacking energy: -122.235 Base-Backbone interact. energy: 0.275 local terms energy: -122.274875 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -35.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -378.114562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.114562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.114562 (E_RNA) where: Base-Base interactions energy: -252.220 where: short stacking energy: -113.105 Base-Backbone interact. energy: -0.908 local terms energy: -124.986525 where: bonds (distance) C4'-P energy: -26.316 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -369.559156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.559156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.559156 (E_RNA) where: Base-Base interactions energy: -247.089 where: short stacking energy: -108.542 Base-Backbone interact. energy: -0.063 local terms energy: -122.407396 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -25.642 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -19.652 tors. eta vs tors. theta energy: -31.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -364.447394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.447394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.447394 (E_RNA) where: Base-Base interactions energy: -244.267 where: short stacking energy: -106.438 Base-Backbone interact. energy: -0.004 local terms energy: -120.176896 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -34.079 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: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -303.878738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.878738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.878738 (E_RNA) where: Base-Base interactions energy: -208.781 where: short stacking energy: -90.280 Base-Backbone interact. energy: -0.905 local terms energy: -94.192388 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -12.879 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -27.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -312.923284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.923284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.923284 (E_RNA) where: Base-Base interactions energy: -209.184 where: short stacking energy: -80.851 Base-Backbone interact. energy: -0.305 local terms energy: -103.434804 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -13.092 tors. eta vs tors. theta energy: -23.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -250.337740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.337740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.337740 (E_RNA) where: Base-Base interactions energy: -163.179 where: short stacking energy: -68.555 Base-Backbone interact. energy: -0.299 local terms energy: -86.859354 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -18.067 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -16.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -130.094205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.094205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.094205 (E_RNA) where: Base-Base interactions energy: -59.203 where: short stacking energy: -41.728 Base-Backbone interact. energy: 5.198 local terms energy: -76.089432 where: bonds (distance) C4'-P energy: -13.764 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -16.465 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: 10 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -107.441570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.441570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.441570 (E_RNA) where: Base-Base interactions energy: -37.649 where: short stacking energy: -36.700 Base-Backbone interact. energy: 0.197 local terms energy: -69.988723 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -20.609 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -390.874708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.874708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.874708 (E_RNA) where: Base-Base interactions energy: -267.731 where: short stacking energy: -124.377 Base-Backbone interact. energy: -0.027 local terms energy: -123.116392 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -378.911700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.911700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.911700 (E_RNA) where: Base-Base interactions energy: -261.635 where: short stacking energy: -111.805 Base-Backbone interact. energy: -1.424 local terms energy: -115.852838 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -37.977 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: 1 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -381.759895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.759895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.759895 (E_RNA) where: Base-Base interactions energy: -265.676 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.283 local terms energy: -115.801594 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -18.520 flat angles C4'-P-C4' energy: -26.736 flat angles P-C4'-P energy: -21.481 tors. eta vs tors. theta energy: -31.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -361.970908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.970908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.970908 (E_RNA) where: Base-Base interactions energy: -243.964 where: short stacking energy: -109.270 Base-Backbone interact. energy: -0.052 local terms energy: -117.955190 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -371.684038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.684038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.684038 (E_RNA) where: Base-Base interactions energy: -250.550 where: short stacking energy: -108.229 Base-Backbone interact. energy: -0.035 local terms energy: -121.098871 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -323.997616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.997616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.997616 (E_RNA) where: Base-Base interactions energy: -216.612 where: short stacking energy: -98.388 Base-Backbone interact. energy: -0.174 local terms energy: -107.211798 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -307.891758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.891758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.891758 (E_RNA) where: Base-Base interactions energy: -202.517 where: short stacking energy: -85.639 Base-Backbone interact. energy: 0.246 local terms energy: -105.621252 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -11.676 tors. eta vs tors. theta energy: -26.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -251.338425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.338425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.338425 (E_RNA) where: Base-Base interactions energy: -164.334 where: short stacking energy: -70.348 Base-Backbone interact. energy: -0.137 local terms energy: -86.867329 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -15.807 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -123.046353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.046353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.046353 (E_RNA) where: Base-Base interactions energy: -42.122 where: short stacking energy: -31.155 Base-Backbone interact. energy: -0.318 local terms energy: -80.605589 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -11.098 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -100.992957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.992957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.992957 (E_RNA) where: Base-Base interactions energy: -35.823 where: short stacking energy: -35.823 Base-Backbone interact. energy: -0.179 local terms energy: -64.990269 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -7.040 tors. eta vs tors. theta energy: 1.819 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: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -388.077056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.077056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.077056 (E_RNA) where: Base-Base interactions energy: -265.460 where: short stacking energy: -119.831 Base-Backbone interact. energy: -0.002 local terms energy: -122.614980 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -388.156793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.156793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.156793 (E_RNA) where: Base-Base interactions energy: -263.352 where: short stacking energy: -117.149 Base-Backbone interact. energy: -0.004 local terms energy: -124.800695 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -36.379 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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -371.463012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.463012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.463012 (E_RNA) where: Base-Base interactions energy: -247.956 where: short stacking energy: -107.623 Base-Backbone interact. energy: -0.009 local terms energy: -123.497504 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -24.984 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -32.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -360.661086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.661086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.661086 (E_RNA) where: Base-Base interactions energy: -245.978 where: short stacking energy: -114.482 Base-Backbone interact. energy: -0.007 local terms energy: -114.676673 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -23.617 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -372.529702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.529702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.529702 (E_RNA) where: Base-Base interactions energy: -253.816 where: short stacking energy: -116.831 Base-Backbone interact. energy: 2.104 local terms energy: -120.818173 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -23.112 flat angles C4'-P-C4' energy: -26.064 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -33.742 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: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -294.232707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.232707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.232707 (E_RNA) where: Base-Base interactions energy: -211.659 where: short stacking energy: -77.468 Base-Backbone interact. energy: -0.555 local terms energy: -82.018618 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -15.470 flat angles P-C4'-P energy: -8.862 tors. eta vs tors. theta energy: -20.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -308.660529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.660529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.660529 (E_RNA) where: Base-Base interactions energy: -190.544 where: short stacking energy: -85.831 Base-Backbone interact. energy: -0.197 local terms energy: -117.919386 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -24.333 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -268.919152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.919152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.919152 (E_RNA) where: Base-Base interactions energy: -175.378 where: short stacking energy: -67.682 Base-Backbone interact. energy: -1.249 local terms energy: -92.292485 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -6.319 tors. eta vs tors. theta energy: -17.724 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: 10 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -109.118907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.118907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.118907 (E_RNA) where: Base-Base interactions energy: -36.096 where: short stacking energy: -34.111 Base-Backbone interact. energy: -0.363 local terms energy: -72.659721 where: bonds (distance) C4'-P energy: -21.090 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -15.191 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -5.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -119.882377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.882377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.882377 (E_RNA) where: Base-Base interactions energy: -56.597 where: short stacking energy: -34.480 Base-Backbone interact. energy: -0.587 local terms energy: -62.698046 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -15.865 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: 1.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -391.789866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.789866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.789866 (E_RNA) where: Base-Base interactions energy: -266.107 where: short stacking energy: -121.728 Base-Backbone interact. energy: -0.138 local terms energy: -125.544618 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -387.947447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.947447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.947447 (E_RNA) where: Base-Base interactions energy: -263.601 where: short stacking energy: -119.276 Base-Backbone interact. energy: -0.624 local terms energy: -123.721976 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -24.728 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -378.568065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.568065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.568065 (E_RNA) where: Base-Base interactions energy: -261.989 where: short stacking energy: -119.522 Base-Backbone interact. energy: -0.630 local terms energy: -115.948622 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: -36.659 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: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -369.874943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.874943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.874943 (E_RNA) where: Base-Base interactions energy: -244.137 where: short stacking energy: -112.136 Base-Backbone interact. energy: -0.254 local terms energy: -125.483963 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -36.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -366.389352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.389352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.389352 (E_RNA) where: Base-Base interactions energy: -243.597 where: short stacking energy: -108.315 Base-Backbone interact. energy: -0.658 local terms energy: -122.134495 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -15.406 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: 4 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -310.514176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.514176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.514176 (E_RNA) where: Base-Base interactions energy: -198.062 where: short stacking energy: -86.242 Base-Backbone interact. energy: -0.183 local terms energy: -112.269827 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -299.934421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.934421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.934421 (E_RNA) where: Base-Base interactions energy: -196.967 where: short stacking energy: -70.551 Base-Backbone interact. energy: -0.003 local terms energy: -102.963911 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -18.833 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: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -268.416456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.416456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.416456 (E_RNA) where: Base-Base interactions energy: -187.168 where: short stacking energy: -81.177 Base-Backbone interact. energy: -0.737 local terms energy: -80.511530 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -11.016 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: 9, replica: 10 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -124.852374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.852374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.852374 (E_RNA) where: Base-Base interactions energy: -48.752 where: short stacking energy: -35.818 Base-Backbone interact. energy: -0.032 local terms energy: -76.069233 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -9.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -110.073896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.073896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.073896 (E_RNA) where: Base-Base interactions energy: -47.672 where: short stacking energy: -28.361 Base-Backbone interact. energy: -0.333 local terms energy: -62.068469 where: bonds (distance) C4'-P energy: -14.480 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -14.616 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: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -389.854538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.854538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.854538 (E_RNA) where: Base-Base interactions energy: -261.407 where: short stacking energy: -119.815 Base-Backbone interact. energy: -0.064 local terms energy: -128.382881 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -19.496 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: 210 Temperature: 0.950000 Total energy: -388.714089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.714089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.714089 (E_RNA) where: Base-Base interactions energy: -260.645 where: short stacking energy: -116.051 Base-Backbone interact. energy: -0.044 local terms energy: -128.025145 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -381.606157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.606157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.606157 (E_RNA) where: Base-Base interactions energy: -258.774 where: short stacking energy: -108.045 Base-Backbone interact. energy: -0.006 local terms energy: -122.826431 where: bonds (distance) C4'-P energy: -26.445 bonds (distance) P-C4' energy: -20.366 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -363.904743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.904743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.904743 (E_RNA) where: Base-Base interactions energy: -248.105 where: short stacking energy: -107.287 Base-Backbone interact. energy: -0.781 local terms energy: -115.018164 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -368.593073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.593073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.593073 (E_RNA) where: Base-Base interactions energy: -250.523 where: short stacking energy: -116.381 Base-Backbone interact. energy: -0.137 local terms energy: -117.933329 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -310.484174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.484174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.484174 (E_RNA) where: Base-Base interactions energy: -201.264 where: short stacking energy: -94.984 Base-Backbone interact. energy: -0.734 local terms energy: -108.486956 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -25.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -288.076458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.076458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.076458 (E_RNA) where: Base-Base interactions energy: -204.055 where: short stacking energy: -75.060 Base-Backbone interact. energy: -0.663 local terms energy: -83.359050 where: bonds (distance) C4'-P energy: -13.500 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -18.769 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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -243.796018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.796018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.796018 (E_RNA) where: Base-Base interactions energy: -167.639 where: short stacking energy: -72.815 Base-Backbone interact. energy: -1.450 local terms energy: -74.706545 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -13.038 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -10.258 tors. eta vs tors. theta energy: -15.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -117.300101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.300101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.300101 (E_RNA) where: Base-Base interactions energy: -53.807 where: short stacking energy: -33.083 Base-Backbone interact. energy: 1.159 local terms energy: -64.652391 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -14.759 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: -0.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -97.614369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.614369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.614369 (E_RNA) where: Base-Base interactions energy: -33.717 where: short stacking energy: -28.748 Base-Backbone interact. energy: -1.788 local terms energy: -62.109273 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -15.895 flat angles P-C4'-P energy: -13.565 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: 211 Temperature: 0.900000 Total energy: -399.798352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.798352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.798352 (E_RNA) where: Base-Base interactions energy: -274.165 where: short stacking energy: -120.176 Base-Backbone interact. energy: -0.159 local terms energy: -125.474903 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -26.205 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -371.014235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.014235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.014235 (E_RNA) where: Base-Base interactions energy: -251.016 where: short stacking energy: -115.815 Base-Backbone interact. energy: -0.000 local terms energy: -119.998162 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -19.325 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: 3, replica: 1 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -376.483579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.483579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.483579 (E_RNA) where: Base-Base interactions energy: -256.876 where: short stacking energy: -120.035 Base-Backbone interact. energy: -0.835 local terms energy: -118.773092 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -17.295 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: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -376.270543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.270543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.270543 (E_RNA) where: Base-Base interactions energy: -253.952 where: short stacking energy: -108.624 Base-Backbone interact. energy: -0.795 local terms energy: -121.523933 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -34.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -364.480981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.480981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.480981 (E_RNA) where: Base-Base interactions energy: -246.801 where: short stacking energy: -107.792 Base-Backbone interact. energy: -0.008 local terms energy: -117.671873 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -16.730 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: 4 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -345.844423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.844423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.844423 (E_RNA) where: Base-Base interactions energy: -238.407 where: short stacking energy: -100.619 Base-Backbone interact. energy: 0.609 local terms energy: -108.046751 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -11.579 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: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -287.688018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.688018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.688018 (E_RNA) where: Base-Base interactions energy: -190.146 where: short stacking energy: -72.301 Base-Backbone interact. energy: -0.477 local terms energy: -97.065213 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -17.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -221.663411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.663411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.663411 (E_RNA) where: Base-Base interactions energy: -146.060 where: short stacking energy: -67.735 Base-Backbone interact. energy: -0.143 local terms energy: -75.460414 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -9.023 tors. eta vs tors. theta energy: -9.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -130.944636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.944636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.944636 (E_RNA) where: Base-Base interactions energy: -66.123 where: short stacking energy: -31.362 Base-Backbone interact. energy: 0.524 local terms energy: -65.346315 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -13.484 flat angles P-C4'-P energy: -9.166 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: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -109.790834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.790834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.790834 (E_RNA) where: Base-Base interactions energy: -40.027 where: short stacking energy: -40.027 Base-Backbone interact. energy: 0.074 local terms energy: -69.837226 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -14.202 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: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -383.334117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.334117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.334117 (E_RNA) where: Base-Base interactions energy: -255.997 where: short stacking energy: -111.774 Base-Backbone interact. energy: -0.011 local terms energy: -127.325269 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -393.642008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.642008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.642008 (E_RNA) where: Base-Base interactions energy: -258.079 where: short stacking energy: -116.796 Base-Backbone interact. energy: -0.606 local terms energy: -134.956826 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -379.574231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.574231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.574231 (E_RNA) where: Base-Base interactions energy: -259.531 where: short stacking energy: -116.669 Base-Backbone interact. energy: -0.502 local terms energy: -119.541601 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -361.033353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.033353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.033353 (E_RNA) where: Base-Base interactions energy: -254.762 where: short stacking energy: -114.621 Base-Backbone interact. energy: -1.296 local terms energy: -104.975224 where: bonds (distance) C4'-P energy: -17.576 bonds (distance) P-C4' energy: -14.506 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -33.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -366.947997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.947997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.947997 (E_RNA) where: Base-Base interactions energy: -251.957 where: short stacking energy: -121.196 Base-Backbone interact. energy: -0.743 local terms energy: -114.247456 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -14.980 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: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -357.265875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.265875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.265875 (E_RNA) where: Base-Base interactions energy: -240.815 where: short stacking energy: -112.268 Base-Backbone interact. energy: -0.020 local terms energy: -116.431225 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -20.691 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -257.415207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.415207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.415207 (E_RNA) where: Base-Base interactions energy: -163.856 where: short stacking energy: -65.275 Base-Backbone interact. energy: -0.204 local terms energy: -93.355254 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -24.362 flat angles P-C4'-P energy: -14.022 tors. eta vs tors. theta energy: -17.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -286.572910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.572910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.572910 (E_RNA) where: Base-Base interactions energy: -186.593 where: short stacking energy: -74.587 Base-Backbone interact. energy: -0.002 local terms energy: -99.978025 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -126.944207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.944207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.944207 (E_RNA) where: Base-Base interactions energy: -53.337 where: short stacking energy: -34.287 Base-Backbone interact. energy: -0.161 local terms energy: -73.446243 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -15.485 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -0.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -108.480258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.480258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.480258 (E_RNA) where: Base-Base interactions energy: -54.056 where: short stacking energy: -25.067 Base-Backbone interact. energy: -0.311 local terms energy: -54.112978 where: bonds (distance) C4'-P energy: -14.052 bonds (distance) P-C4' energy: -14.323 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: 5.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -389.849476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.849476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.849476 (E_RNA) where: Base-Base interactions energy: -259.179 where: short stacking energy: -118.290 Base-Backbone interact. energy: -0.013 local terms energy: -130.657781 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -25.357 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -392.413034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.413034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.413034 (E_RNA) where: Base-Base interactions energy: -264.734 where: short stacking energy: -126.794 Base-Backbone interact. energy: -0.647 local terms energy: -127.032448 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -38.838 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: 213 Temperature: 1.000000 Total energy: -375.614089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.614089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.614089 (E_RNA) where: Base-Base interactions energy: -252.909 where: short stacking energy: -115.841 Base-Backbone interact. energy: -0.274 local terms energy: -122.431672 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -18.875 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: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -373.674492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.674492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.674492 (E_RNA) where: Base-Base interactions energy: -251.981 where: short stacking energy: -111.316 Base-Backbone interact. energy: -2.510 local terms energy: -119.183410 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -17.217 tors. eta vs tors. theta energy: -35.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -358.043179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.043179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.043179 (E_RNA) where: Base-Base interactions energy: -247.230 where: short stacking energy: -108.279 Base-Backbone interact. energy: 0.504 local terms energy: -111.317137 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -17.872 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -349.797803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.797803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.797803 (E_RNA) where: Base-Base interactions energy: -235.694 where: short stacking energy: -105.950 Base-Backbone interact. energy: -1.108 local terms energy: -112.996286 where: bonds (distance) C4'-P energy: -20.941 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -12.093 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -231.202516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.202516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.202516 (E_RNA) where: Base-Base interactions energy: -150.592 where: short stacking energy: -66.237 Base-Backbone interact. energy: -0.048 local terms energy: -80.562689 where: bonds (distance) C4'-P energy: -13.594 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -16.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -306.535183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.535183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.535183 (E_RNA) where: Base-Base interactions energy: -210.999 where: short stacking energy: -79.061 Base-Backbone interact. energy: -0.027 local terms energy: -95.509388 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -9.049 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -116.921309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.921309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.921309 (E_RNA) where: Base-Base interactions energy: -45.611 where: short stacking energy: -31.407 Base-Backbone interact. energy: -0.732 local terms energy: -70.578225 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -16.526 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -4.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -112.997589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.997589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.997589 (E_RNA) where: Base-Base interactions energy: -45.379 where: short stacking energy: -29.063 Base-Backbone interact. energy: 1.374 local terms energy: -68.992104 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -19.912 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: 4.893 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: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -396.963241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.963241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.963241 (E_RNA) where: Base-Base interactions energy: -262.078 where: short stacking energy: -123.264 Base-Backbone interact. energy: -0.528 local terms energy: -134.357275 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -38.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -376.450503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.450503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.450503 (E_RNA) where: Base-Base interactions energy: -259.386 where: short stacking energy: -114.297 Base-Backbone interact. energy: 0.839 local terms energy: -117.903804 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -15.471 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -18.489 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: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -384.460638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.460638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.460638 (E_RNA) where: Base-Base interactions energy: -262.699 where: short stacking energy: -108.407 Base-Backbone interact. energy: -0.307 local terms energy: -121.455097 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -369.355755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.355755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.355755 (E_RNA) where: Base-Base interactions energy: -257.236 where: short stacking energy: -118.211 Base-Backbone interact. energy: -0.073 local terms energy: -112.046757 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -16.706 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -361.671354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.671354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.671354 (E_RNA) where: Base-Base interactions energy: -251.488 where: short stacking energy: -109.067 Base-Backbone interact. energy: -0.003 local terms energy: -110.180420 where: bonds (distance) C4'-P energy: -18.774 bonds (distance) P-C4' energy: -16.340 flat angles C4'-P-C4' energy: -23.191 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -329.725385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.725385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.725385 (E_RNA) where: Base-Base interactions energy: -223.438 where: short stacking energy: -94.349 Base-Backbone interact. energy: -0.020 local terms energy: -106.267226 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -21.450 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -28.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -303.283552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.283552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.283552 (E_RNA) where: Base-Base interactions energy: -207.096 where: short stacking energy: -87.376 Base-Backbone interact. energy: -0.696 local terms energy: -95.492272 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -25.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -279.901127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.901127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.901127 (E_RNA) where: Base-Base interactions energy: -192.913 where: short stacking energy: -81.036 Base-Backbone interact. energy: 5.941 local terms energy: -92.928609 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: -26.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -108.552736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.552736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.552736 (E_RNA) where: Base-Base interactions energy: -43.304 where: short stacking energy: -41.398 Base-Backbone interact. energy: -0.272 local terms energy: -64.976000 where: bonds (distance) C4'-P energy: -14.907 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: -5.944 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: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -102.813458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.813458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.813458 (E_RNA) where: Base-Base interactions energy: -35.384 where: short stacking energy: -26.709 Base-Backbone interact. energy: 0.171 local terms energy: -67.600863 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -19.749 flat angles P-C4'-P energy: -3.238 tors. eta vs tors. theta energy: 1.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -399.854918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.854918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.854918 (E_RNA) where: Base-Base interactions energy: -268.379 where: short stacking energy: -123.857 Base-Backbone interact. energy: -0.105 local terms energy: -131.370581 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -28.443 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -385.611328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.611328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.611328 (E_RNA) where: Base-Base interactions energy: -260.962 where: short stacking energy: -118.922 Base-Backbone interact. energy: -0.017 local terms energy: -124.632060 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -25.479 flat angles P-C4'-P energy: -15.961 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: 3, replica: 7 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -371.249853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.249853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.249853 (E_RNA) where: Base-Base interactions energy: -255.216 where: short stacking energy: -116.306 Base-Backbone interact. energy: -0.124 local terms energy: -115.909446 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -16.764 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: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -370.029042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.029042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.029042 (E_RNA) where: Base-Base interactions energy: -252.854 where: short stacking energy: -108.925 Base-Backbone interact. energy: -0.096 local terms energy: -117.079769 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -368.734224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.734224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.734224 (E_RNA) where: Base-Base interactions energy: -257.242 where: short stacking energy: -118.986 Base-Backbone interact. energy: -0.603 local terms energy: -110.889536 where: bonds (distance) C4'-P energy: -19.052 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -321.904121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.904121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.904121 (E_RNA) where: Base-Base interactions energy: -222.952 where: short stacking energy: -96.401 Base-Backbone interact. energy: -0.014 local terms energy: -98.937787 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -17.316 flat angles C4'-P-C4' energy: -14.861 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -320.261584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.261584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.261584 (E_RNA) where: Base-Base interactions energy: -209.299 where: short stacking energy: -97.639 Base-Backbone interact. energy: -0.209 local terms energy: -110.753252 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -30.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -261.376966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.376966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.376966 (E_RNA) where: Base-Base interactions energy: -168.832 where: short stacking energy: -70.570 Base-Backbone interact. energy: -0.039 local terms energy: -92.505147 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -20.680 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -9.289 tors. eta vs tors. theta energy: -22.788 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: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -109.704155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.704155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.704155 (E_RNA) where: Base-Base interactions energy: -36.789 where: short stacking energy: -33.644 Base-Backbone interact. energy: -0.824 local terms energy: -72.090980 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -11.582 tors. eta vs tors. theta energy: -5.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -116.544305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.544305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.544305 (E_RNA) where: Base-Base interactions energy: -38.509 where: short stacking energy: -35.858 Base-Backbone interact. energy: -0.209 local terms energy: -77.826728 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -8.857 tors. eta vs tors. theta energy: -5.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -391.789171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.789171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.789171 (E_RNA) where: Base-Base interactions energy: -268.345 where: short stacking energy: -120.706 Base-Backbone interact. energy: -0.097 local terms energy: -123.346476 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -35.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -388.510066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.510066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.510066 (E_RNA) where: Base-Base interactions energy: -263.683 where: short stacking energy: -124.798 Base-Backbone interact. energy: -0.047 local terms energy: -124.780486 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -379.040951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.040951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.040951 (E_RNA) where: Base-Base interactions energy: -257.393 where: short stacking energy: -112.534 Base-Backbone interact. energy: -0.708 local terms energy: -120.939806 where: bonds (distance) C4'-P energy: -19.600 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -383.894504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.894504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.894504 (E_RNA) where: Base-Base interactions energy: -261.251 where: short stacking energy: -117.088 Base-Backbone interact. energy: -0.101 local terms energy: -122.542436 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -17.127 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: 5, replica: 4 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -361.474219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.474219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.474219 (E_RNA) where: Base-Base interactions energy: -235.576 where: short stacking energy: -110.605 Base-Backbone interact. energy: -3.016 local terms energy: -122.881840 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -33.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -314.437235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.437235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.437235 (E_RNA) where: Base-Base interactions energy: -200.034 where: short stacking energy: -87.995 Base-Backbone interact. energy: -0.676 local terms energy: -113.726929 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -27.719 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: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -292.738671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.738671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.738671 (E_RNA) where: Base-Base interactions energy: -197.926 where: short stacking energy: -88.060 Base-Backbone interact. energy: -0.139 local terms energy: -94.673403 where: bonds (distance) C4'-P energy: -10.536 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -23.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -215.196063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.196063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.196063 (E_RNA) where: Base-Base interactions energy: -135.361 where: short stacking energy: -62.366 Base-Backbone interact. energy: -0.557 local terms energy: -79.277795 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -12.473 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -12.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -118.948202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.948202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.948202 (E_RNA) where: Base-Base interactions energy: -48.263 where: short stacking energy: -48.263 Base-Backbone interact. energy: 0.839 local terms energy: -71.524820 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -15.410 flat angles C4'-P-C4' energy: -14.644 flat angles P-C4'-P energy: -16.468 tors. eta vs tors. theta energy: -7.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -119.356308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.356308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.356308 (E_RNA) where: Base-Base interactions energy: -47.812 where: short stacking energy: -33.648 Base-Backbone interact. energy: -0.483 local terms energy: -71.062148 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -21.799 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: 2.893 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: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -394.381352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.381352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.381352 (E_RNA) where: Base-Base interactions energy: -269.357 where: short stacking energy: -118.391 Base-Backbone interact. energy: -0.896 local terms energy: -124.127970 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -387.611231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.611231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.611231 (E_RNA) where: Base-Base interactions energy: -263.145 where: short stacking energy: -121.242 Base-Backbone interact. energy: -0.004 local terms energy: -124.461638 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -383.494378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.494378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.494378 (E_RNA) where: Base-Base interactions energy: -257.309 where: short stacking energy: -114.412 Base-Backbone interact. energy: -0.619 local terms energy: -125.566459 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -22.801 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -34.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -380.022587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.022587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.022587 (E_RNA) where: Base-Base interactions energy: -255.417 where: short stacking energy: -116.009 Base-Backbone interact. energy: -0.002 local terms energy: -124.603047 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -31.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -366.373415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.373415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.373415 (E_RNA) where: Base-Base interactions energy: -250.032 where: short stacking energy: -110.149 Base-Backbone interact. energy: -0.004 local terms energy: -116.337773 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -33.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -310.156831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.156831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.156831 (E_RNA) where: Base-Base interactions energy: -213.267 where: short stacking energy: -90.589 Base-Backbone interact. energy: -0.247 local terms energy: -96.642671 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -20.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -302.771630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.771630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.771630 (E_RNA) where: Base-Base interactions energy: -201.545 where: short stacking energy: -81.526 Base-Backbone interact. energy: 1.683 local terms energy: -102.909798 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -20.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -221.304610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.304610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.304610 (E_RNA) where: Base-Base interactions energy: -140.922 where: short stacking energy: -56.844 Base-Backbone interact. energy: 0.085 local terms energy: -80.467630 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -17.426 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -13.813 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: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -118.720375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.720375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.720375 (E_RNA) where: Base-Base interactions energy: -38.563 where: short stacking energy: -31.247 Base-Backbone interact. energy: -0.560 local terms energy: -79.596627 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -107.033573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.033573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.033573 (E_RNA) where: Base-Base interactions energy: -39.612 where: short stacking energy: -39.612 Base-Backbone interact. energy: -0.055 local terms energy: -67.367060 where: bonds (distance) C4'-P energy: -12.453 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -16.064 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: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -387.494722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.494722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.494722 (E_RNA) where: Base-Base interactions energy: -262.782 where: short stacking energy: -115.421 Base-Backbone interact. energy: -1.825 local terms energy: -122.887376 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -27.094 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -385.359737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.359737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.359737 (E_RNA) where: Base-Base interactions energy: -264.764 where: short stacking energy: -113.760 Base-Backbone interact. energy: -0.510 local terms energy: -120.085801 where: bonds (distance) C4'-P energy: -21.211 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -381.876801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.876801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.876801 (E_RNA) where: Base-Base interactions energy: -266.543 where: short stacking energy: -125.192 Base-Backbone interact. energy: 1.899 local terms energy: -117.233251 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -19.771 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: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -366.049387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.049387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.049387 (E_RNA) where: Base-Base interactions energy: -251.277 where: short stacking energy: -109.084 Base-Backbone interact. energy: 0.975 local terms energy: -115.747444 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -33.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -335.548567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.548567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.548567 (E_RNA) where: Base-Base interactions energy: -224.804 where: short stacking energy: -98.705 Base-Backbone interact. energy: 0.817 local terms energy: -111.561748 where: bonds (distance) C4'-P energy: -16.489 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -30.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -347.663619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.663619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.663619 (E_RNA) where: Base-Base interactions energy: -235.277 where: short stacking energy: -105.501 Base-Backbone interact. energy: -0.031 local terms energy: -112.355613 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -31.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -356.514950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.514950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.514950 (E_RNA) where: Base-Base interactions energy: -241.732 where: short stacking energy: -102.171 Base-Backbone interact. energy: -0.139 local terms energy: -114.643931 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -32.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -217.612115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.612115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.612115 (E_RNA) where: Base-Base interactions energy: -123.882 where: short stacking energy: -63.182 Base-Backbone interact. energy: -0.697 local terms energy: -93.033221 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -16.438 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: 10 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -122.745980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.745980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.745980 (E_RNA) where: Base-Base interactions energy: -47.244 where: short stacking energy: -32.417 Base-Backbone interact. energy: -0.122 local terms energy: -75.379626 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -14.859 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -121.879638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.879638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.879638 (E_RNA) where: Base-Base interactions energy: -58.818 where: short stacking energy: -25.990 Base-Backbone interact. energy: -0.708 local terms energy: -62.353635 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -12.666 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: 7.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -386.285011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.285011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.285011 (E_RNA) where: Base-Base interactions energy: -257.999 where: short stacking energy: -116.969 Base-Backbone interact. energy: -0.080 local terms energy: -128.206395 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -25.790 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -36.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -383.502857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.502857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.502857 (E_RNA) where: Base-Base interactions energy: -259.744 where: short stacking energy: -116.711 Base-Backbone interact. energy: -0.045 local terms energy: -123.713929 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -27.301 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -380.897387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.897387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.897387 (E_RNA) where: Base-Base interactions energy: -258.926 where: short stacking energy: -116.287 Base-Backbone interact. energy: -0.104 local terms energy: -121.867411 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -18.523 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -372.842277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.842277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.842277 (E_RNA) where: Base-Base interactions energy: -252.004 where: short stacking energy: -112.786 Base-Backbone interact. energy: 0.025 local terms energy: -120.863705 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -320.504127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.504127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.504127 (E_RNA) where: Base-Base interactions energy: -214.405 where: short stacking energy: -85.178 Base-Backbone interact. energy: -0.508 local terms energy: -105.590925 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -18.299 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -28.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -357.635381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.635381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.635381 (E_RNA) where: Base-Base interactions energy: -245.382 where: short stacking energy: -104.775 Base-Backbone interact. energy: -0.039 local terms energy: -112.214818 where: bonds (distance) C4'-P energy: -20.562 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -30.769 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: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -357.574780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.574780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.574780 (E_RNA) where: Base-Base interactions energy: -243.950 where: short stacking energy: -108.977 Base-Backbone interact. energy: -0.346 local terms energy: -113.278942 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -32.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -225.859628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.859628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.859628 (E_RNA) where: Base-Base interactions energy: -141.386 where: short stacking energy: -67.707 Base-Backbone interact. energy: -0.195 local terms energy: -84.278780 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -120.390037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.390037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.390037 (E_RNA) where: Base-Base interactions energy: -40.905 where: short stacking energy: -39.296 Base-Backbone interact. energy: 1.261 local terms energy: -80.746129 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -12.166 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -8.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -115.226986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.226986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.226986 (E_RNA) where: Base-Base interactions energy: -44.609 where: short stacking energy: -43.207 Base-Backbone interact. energy: 5.360 local terms energy: -75.977876 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -395.688087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.688087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.688087 (E_RNA) where: Base-Base interactions energy: -265.755 where: short stacking energy: -117.959 Base-Backbone interact. energy: -0.641 local terms energy: -129.292678 where: bonds (distance) C4'-P energy: -26.519 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -37.130 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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -387.875506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.875506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.875506 (E_RNA) where: Base-Base interactions energy: -263.118 where: short stacking energy: -113.642 Base-Backbone interact. energy: -0.005 local terms energy: -124.753013 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -375.811985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.811985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.811985 (E_RNA) where: Base-Base interactions energy: -254.192 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.166 local terms energy: -121.454140 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -33.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -362.237447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.237447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.237447 (E_RNA) where: Base-Base interactions energy: -245.804 where: short stacking energy: -101.672 Base-Backbone interact. energy: -0.684 local terms energy: -115.749489 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -30.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -368.111856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.111856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.111856 (E_RNA) where: Base-Base interactions energy: -250.357 where: short stacking energy: -112.130 Base-Backbone interact. energy: -0.076 local terms energy: -117.678853 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -323.053331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.053331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.053331 (E_RNA) where: Base-Base interactions energy: -212.371 where: short stacking energy: -87.030 Base-Backbone interact. energy: -0.078 local terms energy: -110.604349 where: bonds (distance) C4'-P energy: -16.522 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -29.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -337.903347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.903347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.903347 (E_RNA) where: Base-Base interactions energy: -232.732 where: short stacking energy: -86.658 Base-Backbone interact. energy: -0.832 local terms energy: -104.340069 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -12.393 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -258.419915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.419915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.419915 (E_RNA) where: Base-Base interactions energy: -159.015 where: short stacking energy: -62.157 Base-Backbone interact. energy: -0.102 local terms energy: -99.302454 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -14.585 tors. eta vs tors. theta energy: -21.365 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: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -130.935572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.935572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.935572 (E_RNA) where: Base-Base interactions energy: -51.401 where: short stacking energy: -37.883 Base-Backbone interact. energy: -0.204 local terms energy: -79.330756 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -21.136 flat angles P-C4'-P energy: -11.541 tors. eta vs tors. theta energy: -5.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -107.295350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.295350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.295350 (E_RNA) where: Base-Base interactions energy: -42.324 where: short stacking energy: -32.118 Base-Backbone interact. energy: -1.055 local terms energy: -63.916288 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: 1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -389.506794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.506794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.506794 (E_RNA) where: Base-Base interactions energy: -265.089 where: short stacking energy: -117.005 Base-Backbone interact. energy: -0.229 local terms energy: -124.189048 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -20.256 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: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -379.297915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.297915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.297915 (E_RNA) where: Base-Base interactions energy: -261.079 where: short stacking energy: -119.921 Base-Backbone interact. energy: -0.925 local terms energy: -117.294144 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -17.359 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -386.061284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.061284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.061284 (E_RNA) where: Base-Base interactions energy: -266.562 where: short stacking energy: -116.882 Base-Backbone interact. energy: -0.004 local terms energy: -119.496206 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -36.962 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: 1 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -364.701399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.701399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.701399 (E_RNA) where: Base-Base interactions energy: -241.856 where: short stacking energy: -106.901 Base-Backbone interact. energy: -0.396 local terms energy: -122.449540 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -16.144 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: 2 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -369.392028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.392028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.392028 (E_RNA) where: Base-Base interactions energy: -253.817 where: short stacking energy: -106.334 Base-Backbone interact. energy: -0.125 local terms energy: -115.450236 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -314.724783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.724783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.724783 (E_RNA) where: Base-Base interactions energy: -197.807 where: short stacking energy: -85.974 Base-Backbone interact. energy: -2.095 local terms energy: -114.822808 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -17.348 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: 7, replica: 5 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -301.688918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.688918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.688918 (E_RNA) where: Base-Base interactions energy: -204.408 where: short stacking energy: -88.521 Base-Backbone interact. energy: -0.683 local terms energy: -96.597383 where: bonds (distance) C4'-P energy: -11.830 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -285.758758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.758758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.758758 (E_RNA) where: Base-Base interactions energy: -184.762 where: short stacking energy: -71.025 Base-Backbone interact. energy: -0.751 local terms energy: -100.246152 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -23.113 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -19.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -128.003718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.003718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.003718 (E_RNA) where: Base-Base interactions energy: -54.097 where: short stacking energy: -38.242 Base-Backbone interact. energy: -0.293 local terms energy: -73.613499 where: bonds (distance) C4'-P energy: -16.589 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -2.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -118.387521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.387521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.387521 (E_RNA) where: Base-Base interactions energy: -38.994 where: short stacking energy: -35.364 Base-Backbone interact. energy: -0.520 local terms energy: -78.873951 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -9.066 tors. eta vs tors. theta energy: -4.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -386.933967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.933967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.933967 (E_RNA) where: Base-Base interactions energy: -259.658 where: short stacking energy: -116.071 Base-Backbone interact. energy: -0.001 local terms energy: -127.274537 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -24.437 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -389.702902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.702902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.702902 (E_RNA) where: Base-Base interactions energy: -256.057 where: short stacking energy: -112.921 Base-Backbone interact. energy: -0.101 local terms energy: -133.545268 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -383.897397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.897397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.897397 (E_RNA) where: Base-Base interactions energy: -261.847 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.012 local terms energy: -122.038415 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -34.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -372.445175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.445175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.445175 (E_RNA) where: Base-Base interactions energy: -260.755 where: short stacking energy: -115.407 Base-Backbone interact. energy: -0.223 local terms energy: -111.467188 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -17.545 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -371.973045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.973045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.973045 (E_RNA) where: Base-Base interactions energy: -253.684 where: short stacking energy: -116.202 Base-Backbone interact. energy: -0.178 local terms energy: -118.110378 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -318.023673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.023673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.023673 (E_RNA) where: Base-Base interactions energy: -209.199 where: short stacking energy: -88.474 Base-Backbone interact. energy: -0.208 local terms energy: -108.616444 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -13.200 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: 7, replica: 5 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -306.515436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.515436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.515436 (E_RNA) where: Base-Base interactions energy: -225.505 where: short stacking energy: -86.452 Base-Backbone interact. energy: -0.755 local terms energy: -80.255365 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -10.647 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -297.315772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.315772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.315772 (E_RNA) where: Base-Base interactions energy: -191.870 where: short stacking energy: -87.000 Base-Backbone interact. energy: -0.396 local terms energy: -105.049714 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -23.529 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -23.856 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: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -111.322546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.322546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.322546 (E_RNA) where: Base-Base interactions energy: -51.218 where: short stacking energy: -35.702 Base-Backbone interact. energy: 1.021 local terms energy: -61.125006 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -25.844 flat angles C4'-P-C4' energy: -10.556 flat angles P-C4'-P energy: -7.804 tors. eta vs tors. theta energy: 1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -115.855918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.855918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.855918 (E_RNA) where: Base-Base interactions energy: -61.104 where: short stacking energy: -37.606 Base-Backbone interact. energy: -0.714 local terms energy: -54.037412 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -10.962 tors. eta vs tors. theta energy: 7.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -383.614783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.614783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.614783 (E_RNA) where: Base-Base interactions energy: -257.602 where: short stacking energy: -120.499 Base-Backbone interact. energy: -0.006 local terms energy: -126.007164 where: bonds (distance) C4'-P energy: -25.066 bonds (distance) P-C4' energy: -20.483 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -391.555139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.555139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.555139 (E_RNA) where: Base-Base interactions energy: -272.225 where: short stacking energy: -123.106 Base-Backbone interact. energy: -0.003 local terms energy: -119.327398 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -17.082 flat angles C4'-P-C4' energy: -27.315 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -375.792973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.792973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.792973 (E_RNA) where: Base-Base interactions energy: -255.343 where: short stacking energy: -111.091 Base-Backbone interact. energy: -0.206 local terms energy: -120.243814 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -32.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -379.457046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.457046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.457046 (E_RNA) where: Base-Base interactions energy: -262.927 where: short stacking energy: -117.515 Base-Backbone interact. energy: -0.345 local terms energy: -116.184982 where: bonds (distance) C4'-P energy: -17.662 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -32.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -362.121980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.121980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.121980 (E_RNA) where: Base-Base interactions energy: -251.046 where: short stacking energy: -107.779 Base-Backbone interact. energy: -0.406 local terms energy: -110.669678 where: bonds (distance) C4'-P energy: -17.346 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -325.673141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.673141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.673141 (E_RNA) where: Base-Base interactions energy: -215.452 where: short stacking energy: -88.708 Base-Backbone interact. energy: -0.681 local terms energy: -109.539263 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -17.090 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -23.586 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: 4 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -317.959252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.959252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.959252 (E_RNA) where: Base-Base interactions energy: -209.795 where: short stacking energy: -90.556 Base-Backbone interact. energy: 0.950 local terms energy: -109.114088 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -23.862 flat angles P-C4'-P energy: -14.591 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: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -317.592714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.592714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.592714 (E_RNA) where: Base-Base interactions energy: -219.550 where: short stacking energy: -87.598 Base-Backbone interact. energy: -0.386 local terms energy: -97.656828 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -14.082 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -22.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -120.690811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.690811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.690811 (E_RNA) where: Base-Base interactions energy: -45.982 where: short stacking energy: -45.982 Base-Backbone interact. energy: -0.337 local terms energy: -74.371269 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -19.550 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -10.101 tors. eta vs tors. theta energy: -5.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -109.605973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.605973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.605973 (E_RNA) where: Base-Base interactions energy: -39.548 where: short stacking energy: -34.752 Base-Backbone interact. energy: -0.037 local terms energy: -70.020455 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -17.315 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -378.953807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.953807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.953807 (E_RNA) where: Base-Base interactions energy: -255.104 where: short stacking energy: -110.872 Base-Backbone interact. energy: -0.002 local terms energy: -123.847837 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -35.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -378.059835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.059835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.059835 (E_RNA) where: Base-Base interactions energy: -259.284 where: short stacking energy: -121.366 Base-Backbone interact. energy: -0.033 local terms energy: -118.742056 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -15.776 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: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -381.463457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.463457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.463457 (E_RNA) where: Base-Base interactions energy: -259.553 where: short stacking energy: -118.353 Base-Backbone interact. energy: -0.022 local terms energy: -121.888438 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -19.316 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -373.070250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.070250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.070250 (E_RNA) where: Base-Base interactions energy: -262.885 where: short stacking energy: -118.264 Base-Backbone interact. energy: -0.005 local terms energy: -110.180231 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -36.306 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: 224 Temperature: 1.100000 Total energy: -357.693428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.693428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.693428 (E_RNA) where: Base-Base interactions energy: -250.335 where: short stacking energy: -116.032 Base-Backbone interact. energy: -0.713 local terms energy: -106.644935 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -17.165 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -17.606 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: 6, replica: 5 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -326.941891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.941891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.941891 (E_RNA) where: Base-Base interactions energy: -223.083 where: short stacking energy: -93.454 Base-Backbone interact. energy: -0.051 local terms energy: -103.807779 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -30.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -308.265507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.265507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.265507 (E_RNA) where: Base-Base interactions energy: -215.922 where: short stacking energy: -84.692 Base-Backbone interact. energy: -0.189 local terms energy: -92.154388 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -17.443 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -20.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -286.320085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.320085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.320085 (E_RNA) where: Base-Base interactions energy: -185.987 where: short stacking energy: -80.160 Base-Backbone interact. energy: -1.651 local terms energy: -98.682657 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -14.461 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -24.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -113.252216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.252216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.252216 (E_RNA) where: Base-Base interactions energy: -37.788 where: short stacking energy: -37.286 Base-Backbone interact. energy: -0.240 local terms energy: -75.224593 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -3.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -117.879929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.879929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.879929 (E_RNA) where: Base-Base interactions energy: -41.004 where: short stacking energy: -33.287 Base-Backbone interact. energy: 2.284 local terms energy: -79.160617 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -10.373 tors. eta vs tors. theta energy: -1.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -398.821935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.821935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.821935 (E_RNA) where: Base-Base interactions energy: -273.888 where: short stacking energy: -124.218 Base-Backbone interact. energy: -0.002 local terms energy: -124.931256 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -16.727 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: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -390.095499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.095499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.095499 (E_RNA) where: Base-Base interactions energy: -273.423 where: short stacking energy: -116.992 Base-Backbone interact. energy: -0.009 local terms energy: -116.663293 where: bonds (distance) C4'-P energy: -17.052 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -17.545 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -373.391186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.391186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.391186 (E_RNA) where: Base-Base interactions energy: -249.411 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.004 local terms energy: -123.976995 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -373.162630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.162630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.162630 (E_RNA) where: Base-Base interactions energy: -252.132 where: short stacking energy: -113.095 Base-Backbone interact. energy: -0.005 local terms energy: -121.025968 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -36.824 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: 5, replica: 1 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -358.714973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.714973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.714973 (E_RNA) where: Base-Base interactions energy: -247.300 where: short stacking energy: -103.366 Base-Backbone interact. energy: -0.003 local terms energy: -111.412125 where: bonds (distance) C4'-P energy: -17.796 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -311.810279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.810279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.810279 (E_RNA) where: Base-Base interactions energy: -202.302 where: short stacking energy: -86.732 Base-Backbone interact. energy: -0.661 local terms energy: -108.847512 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -32.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -322.987820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.987820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.987820 (E_RNA) where: Base-Base interactions energy: -231.759 where: short stacking energy: -88.545 Base-Backbone interact. energy: 0.559 local terms energy: -91.787087 where: bonds (distance) C4'-P energy: -16.546 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -21.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -324.821146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.821146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.821146 (E_RNA) where: Base-Base interactions energy: -219.122 where: short stacking energy: -103.245 Base-Backbone interact. energy: -0.023 local terms energy: -105.675592 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -12.966 tors. eta vs tors. theta energy: -35.639 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: 9 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -112.866034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.866034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.866034 (E_RNA) where: Base-Base interactions energy: -38.926 where: short stacking energy: -23.479 Base-Backbone interact. energy: -2.020 local terms energy: -71.920186 where: bonds (distance) C4'-P energy: -18.222 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -17.652 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: 2.212 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: 10 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -109.938553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.938553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.938553 (E_RNA) where: Base-Base interactions energy: -40.439 where: short stacking energy: -32.520 Base-Backbone interact. energy: 1.418 local terms energy: -70.916682 where: bonds (distance) C4'-P energy: -11.411 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -22.729 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -2.489 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: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -395.557751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.557751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.557751 (E_RNA) where: Base-Base interactions energy: -267.316 where: short stacking energy: -122.331 Base-Backbone interact. energy: -0.078 local terms energy: -128.164088 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -387.758026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.758026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.758026 (E_RNA) where: Base-Base interactions energy: -260.783 where: short stacking energy: -114.672 Base-Backbone interact. energy: -0.022 local terms energy: -126.952377 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -371.275039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.275039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.275039 (E_RNA) where: Base-Base interactions energy: -249.487 where: short stacking energy: -113.277 Base-Backbone interact. energy: -0.587 local terms energy: -121.200556 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -30.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -370.266589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.266589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.266589 (E_RNA) where: Base-Base interactions energy: -255.762 where: short stacking energy: -111.509 Base-Backbone interact. energy: 0.258 local terms energy: -114.763124 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -33.541 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: 1 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -361.176956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.176956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.176956 (E_RNA) where: Base-Base interactions energy: -257.048 where: short stacking energy: -112.819 Base-Backbone interact. energy: -0.077 local terms energy: -104.052041 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -15.181 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -7.494 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -317.469136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.469136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.469136 (E_RNA) where: Base-Base interactions energy: -218.204 where: short stacking energy: -85.546 Base-Backbone interact. energy: -0.581 local terms energy: -98.684659 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -334.894684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.894684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.894684 (E_RNA) where: Base-Base interactions energy: -229.521 where: short stacking energy: -93.270 Base-Backbone interact. energy: -0.670 local terms energy: -104.703654 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -345.564564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.564564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.564564 (E_RNA) where: Base-Base interactions energy: -228.929 where: short stacking energy: -108.159 Base-Backbone interact. energy: -0.105 local terms energy: -116.530391 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -21.340 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -33.954 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: 9, replica: 9 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -126.286788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.286788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.286788 (E_RNA) where: Base-Base interactions energy: -58.663 where: short stacking energy: -47.198 Base-Backbone interact. energy: -0.133 local terms energy: -67.490457 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -19.054 flat angles P-C4'-P energy: -3.415 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: 10 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -118.631214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.631214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.631214 (E_RNA) where: Base-Base interactions energy: -51.577 where: short stacking energy: -35.303 Base-Backbone interact. energy: 3.256 local terms energy: -70.309680 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -18.337 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -400.682603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.682603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.682603 (E_RNA) where: Base-Base interactions energy: -281.941 where: short stacking energy: -122.169 Base-Backbone interact. energy: -0.044 local terms energy: -118.697625 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -23.728 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -387.677429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.677429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.677429 (E_RNA) where: Base-Base interactions energy: -269.443 where: short stacking energy: -124.391 Base-Backbone interact. energy: -0.002 local terms energy: -118.232242 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -377.775814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.775814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.775814 (E_RNA) where: Base-Base interactions energy: -260.286 where: short stacking energy: -111.844 Base-Backbone interact. energy: 0.409 local terms energy: -117.898664 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -32.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -363.417126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.417126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.417126 (E_RNA) where: Base-Base interactions energy: -249.343 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.058 local terms energy: -114.016107 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -369.264381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.264381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.264381 (E_RNA) where: Base-Base interactions energy: -251.898 where: short stacking energy: -115.198 Base-Backbone interact. energy: -0.512 local terms energy: -116.854832 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -22.350 flat angles P-C4'-P energy: -18.562 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: 6, replica: 6 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -318.867108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.867108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.867108 (E_RNA) where: Base-Base interactions energy: -215.374 where: short stacking energy: -87.228 Base-Backbone interact. energy: -0.009 local terms energy: -103.484588 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -23.685 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: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -293.873025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.873025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.873025 (E_RNA) where: Base-Base interactions energy: -201.917 where: short stacking energy: -79.907 Base-Backbone interact. energy: -0.698 local terms energy: -91.258962 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -23.525 flat angles P-C4'-P energy: -13.712 tors. eta vs tors. theta energy: -20.215 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -346.555124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.555124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.555124 (E_RNA) where: Base-Base interactions energy: -239.669 where: short stacking energy: -107.714 Base-Backbone interact. energy: -0.272 local terms energy: -106.613963 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -124.710463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.710463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.710463 (E_RNA) where: Base-Base interactions energy: -56.164 where: short stacking energy: -53.010 Base-Backbone interact. energy: -0.410 local terms energy: -68.137308 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -14.772 flat angles P-C4'-P energy: -10.050 tors. eta vs tors. theta energy: -4.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -113.435237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.435237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.435237 (E_RNA) where: Base-Base interactions energy: -47.033 where: short stacking energy: -31.212 Base-Backbone interact. energy: -0.080 local terms energy: -66.322743 where: bonds (distance) C4'-P energy: -12.645 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -387.510503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.510503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.510503 (E_RNA) where: Base-Base interactions energy: -266.115 where: short stacking energy: -126.529 Base-Backbone interact. energy: -0.722 local terms energy: -120.673992 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -35.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -393.088046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.088046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.088046 (E_RNA) where: Base-Base interactions energy: -267.967 where: short stacking energy: -118.188 Base-Backbone interact. energy: 0.223 local terms energy: -125.344040 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -35.475 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: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -380.334684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.334684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.334684 (E_RNA) where: Base-Base interactions energy: -252.566 where: short stacking energy: -116.285 Base-Backbone interact. energy: 0.460 local terms energy: -128.228525 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -365.850434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.850434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.850434 (E_RNA) where: Base-Base interactions energy: -253.864 where: short stacking energy: -109.035 Base-Backbone interact. energy: -0.016 local terms energy: -111.969772 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -31.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -370.646691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.646691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.646691 (E_RNA) where: Base-Base interactions energy: -248.306 where: short stacking energy: -108.432 Base-Backbone interact. energy: -0.008 local terms energy: -122.333305 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -321.195116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.195116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.195116 (E_RNA) where: Base-Base interactions energy: -214.505 where: short stacking energy: -87.055 Base-Backbone interact. energy: -0.638 local terms energy: -106.051984 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -27.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -335.920556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.920556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.920556 (E_RNA) where: Base-Base interactions energy: -234.328 where: short stacking energy: -103.772 Base-Backbone interact. energy: 1.266 local terms energy: -102.858707 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -16.266 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -289.397367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.397367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.397367 (E_RNA) where: Base-Base interactions energy: -199.699 where: short stacking energy: -74.667 Base-Backbone interact. energy: -0.079 local terms energy: -89.619937 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -18.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -106.719546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.719546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.719546 (E_RNA) where: Base-Base interactions energy: -31.261 where: short stacking energy: -29.254 Base-Backbone interact. energy: -0.256 local terms energy: -75.202263 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -99.756079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.756079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.756079 (E_RNA) where: Base-Base interactions energy: -39.725 where: short stacking energy: -33.366 Base-Backbone interact. energy: 3.903 local terms energy: -63.934136 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -21.265 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: 5.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -381.467270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.467270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.467270 (E_RNA) where: Base-Base interactions energy: -257.364 where: short stacking energy: -110.747 Base-Backbone interact. energy: -0.195 local terms energy: -123.908674 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -23.066 flat angles P-C4'-P energy: -17.070 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: 2, replica: 2 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -391.688799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.688799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.688799 (E_RNA) where: Base-Base interactions energy: -275.669 where: short stacking energy: -125.318 Base-Backbone interact. energy: -0.964 local terms energy: -115.056374 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -31.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -370.627008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.627008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.627008 (E_RNA) where: Base-Base interactions energy: -255.346 where: short stacking energy: -119.925 Base-Backbone interact. energy: 0.771 local terms energy: -116.051695 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -14.234 tors. eta vs tors. theta energy: -36.341 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: 8 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -366.353818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.353818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.353818 (E_RNA) where: Base-Base interactions energy: -256.166 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.178 local terms energy: -110.009173 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -26.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -368.822465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.822465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.822465 (E_RNA) where: Base-Base interactions energy: -246.285 where: short stacking energy: -116.569 Base-Backbone interact. energy: -0.647 local terms energy: -121.890857 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -21.149 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -13.835 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -315.498909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.498909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.498909 (E_RNA) where: Base-Base interactions energy: -209.247 where: short stacking energy: -83.024 Base-Backbone interact. energy: -0.072 local terms energy: -106.180132 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -25.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -310.488954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.488954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.488954 (E_RNA) where: Base-Base interactions energy: -205.136 where: short stacking energy: -87.830 Base-Backbone interact. energy: 0.211 local terms energy: -105.564181 where: bonds (distance) C4'-P energy: -22.103 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -23.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -247.977280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.977280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.977280 (E_RNA) where: Base-Base interactions energy: -162.171 where: short stacking energy: -71.111 Base-Backbone interact. energy: -0.660 local terms energy: -85.146154 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -18.592 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -17.422 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: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -107.935411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.935411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.935411 (E_RNA) where: Base-Base interactions energy: -41.904 where: short stacking energy: -31.416 Base-Backbone interact. energy: -0.191 local terms energy: -65.840826 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -16.775 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -11.378 tors. eta vs tors. theta energy: -1.521 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: 10, replica: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -98.733864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.733864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.733864 (E_RNA) where: Base-Base interactions energy: -28.280 where: short stacking energy: -28.280 Base-Backbone interact. energy: -0.261 local terms energy: -70.192385 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -11.363 tors. eta vs tors. theta energy: 1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -384.473898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.473898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.473898 (E_RNA) where: Base-Base interactions energy: -260.143 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.212 local terms energy: -124.119562 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -375.527648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.527648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.527648 (E_RNA) where: Base-Base interactions energy: -260.564 where: short stacking energy: -113.635 Base-Backbone interact. energy: -0.004 local terms energy: -114.959813 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -31.101 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: 3 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -389.955977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.955977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.955977 (E_RNA) where: Base-Base interactions energy: -260.852 where: short stacking energy: -119.735 Base-Backbone interact. energy: -1.854 local terms energy: -127.249915 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -16.897 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: 4, replica: 8 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -374.350920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.350920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.350920 (E_RNA) where: Base-Base interactions energy: -259.514 where: short stacking energy: -116.546 Base-Backbone interact. energy: -0.008 local terms energy: -114.828988 where: bonds (distance) C4'-P energy: -18.479 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -32.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -354.443284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.443284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.443284 (E_RNA) where: Base-Base interactions energy: -250.212 where: short stacking energy: -115.300 Base-Backbone interact. energy: -0.577 local terms energy: -103.654727 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -14.643 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -29.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -313.343249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.343249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.343249 (E_RNA) where: Base-Base interactions energy: -210.579 where: short stacking energy: -90.057 Base-Backbone interact. energy: -0.024 local terms energy: -102.740004 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -318.473227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.473227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.473227 (E_RNA) where: Base-Base interactions energy: -214.178 where: short stacking energy: -89.672 Base-Backbone interact. energy: -0.090 local terms energy: -104.206028 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -25.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -229.254807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.254807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.254807 (E_RNA) where: Base-Base interactions energy: -145.041 where: short stacking energy: -62.562 Base-Backbone interact. energy: -0.282 local terms energy: -83.931671 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -14.556 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: 9 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -121.286510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.286510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.286510 (E_RNA) where: Base-Base interactions energy: -46.938 where: short stacking energy: -45.065 Base-Backbone interact. energy: -0.279 local terms energy: -74.069434 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -17.214 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -5.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -111.768706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.768706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.768706 (E_RNA) where: Base-Base interactions energy: -38.488 where: short stacking energy: -37.546 Base-Backbone interact. energy: -0.918 local terms energy: -72.362343 where: bonds (distance) C4'-P energy: -12.303 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -18.236 flat angles P-C4'-P energy: -11.797 tors. eta vs tors. theta energy: -6.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -405.354129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.354129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.354129 (E_RNA) where: Base-Base interactions energy: -274.501 where: short stacking energy: -127.028 Base-Backbone interact. energy: -0.607 local terms energy: -130.246342 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -24.330 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -396.479066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.479066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.479066 (E_RNA) where: Base-Base interactions energy: -268.893 where: short stacking energy: -128.411 Base-Backbone interact. energy: -0.523 local terms energy: -127.062850 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -25.318 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -378.483472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.483472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.483472 (E_RNA) where: Base-Base interactions energy: -252.514 where: short stacking energy: -114.271 Base-Backbone interact. energy: -0.454 local terms energy: -125.515389 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -17.618 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: 4, replica: 1 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -370.759901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.759901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.759901 (E_RNA) where: Base-Base interactions energy: -246.658 where: short stacking energy: -107.766 Base-Backbone interact. energy: -0.020 local terms energy: -124.081883 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -18.513 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: 5, replica: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -375.900330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.900330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.900330 (E_RNA) where: Base-Base interactions energy: -255.182 where: short stacking energy: -117.195 Base-Backbone interact. energy: -0.068 local terms energy: -120.651002 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -19.216 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -16.291 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: 6, replica: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -308.043146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.043146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.043146 (E_RNA) where: Base-Base interactions energy: -207.435 where: short stacking energy: -92.812 Base-Backbone interact. energy: -0.156 local terms energy: -100.451932 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -23.221 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: 231 Temperature: 1.200000 Total energy: -318.588974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.588974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.588974 (E_RNA) where: Base-Base interactions energy: -209.152 where: short stacking energy: -88.276 Base-Backbone interact. energy: -0.046 local terms energy: -109.391054 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -22.203 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -212.943804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.943804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.943804 (E_RNA) where: Base-Base interactions energy: -129.706 where: short stacking energy: -56.000 Base-Backbone interact. energy: 1.288 local terms energy: -84.525076 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -15.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -118.815089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.815089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.815089 (E_RNA) where: Base-Base interactions energy: -51.632 where: short stacking energy: -36.693 Base-Backbone interact. energy: -0.640 local terms energy: -66.542551 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -9.901 flat angles P-C4'-P energy: -16.377 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: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -134.299810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.299810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.299810 (E_RNA) where: Base-Base interactions energy: -55.462 where: short stacking energy: -49.243 Base-Backbone interact. energy: -0.190 local terms energy: -78.647806 where: bonds (distance) C4'-P energy: -11.304 bonds (distance) P-C4' energy: -16.825 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -18.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -393.851534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.851534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.851534 (E_RNA) where: Base-Base interactions energy: -269.604 where: short stacking energy: -119.477 Base-Backbone interact. energy: -1.761 local terms energy: -122.487248 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -379.465603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.465603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.465603 (E_RNA) where: Base-Base interactions energy: -251.960 where: short stacking energy: -110.697 Base-Backbone interact. energy: 0.394 local terms energy: -127.899686 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -386.800521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.800521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.800521 (E_RNA) where: Base-Base interactions energy: -264.424 where: short stacking energy: -119.116 Base-Backbone interact. energy: -0.008 local terms energy: -122.367951 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -16.706 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: 4, replica: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -372.310691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.310691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.310691 (E_RNA) where: Base-Base interactions energy: -249.077 where: short stacking energy: -109.868 Base-Backbone interact. energy: 0.008 local terms energy: -123.241390 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -35.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -373.170313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.170313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.170313 (E_RNA) where: Base-Base interactions energy: -249.316 where: short stacking energy: -111.995 Base-Backbone interact. energy: 0.438 local terms energy: -124.292772 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -342.970311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.970311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.970311 (E_RNA) where: Base-Base interactions energy: -229.759 where: short stacking energy: -98.131 Base-Backbone interact. energy: 2.526 local terms energy: -115.737357 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -20.745 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -33.870 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: 7, replica: 6 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -300.163922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.163922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.163922 (E_RNA) where: Base-Base interactions energy: -200.556 where: short stacking energy: -87.556 Base-Backbone interact. energy: -0.193 local terms energy: -99.414475 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -28.790 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -228.607770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.607770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.607770 (E_RNA) where: Base-Base interactions energy: -141.050 where: short stacking energy: -52.920 Base-Backbone interact. energy: -0.171 local terms energy: -87.386757 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -21.420 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -11.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -116.942634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.942634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.942634 (E_RNA) where: Base-Base interactions energy: -48.366 where: short stacking energy: -40.255 Base-Backbone interact. energy: -0.682 local terms energy: -67.895407 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: 4.185 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: 9 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -105.728843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.728843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.728843 (E_RNA) where: Base-Base interactions energy: -47.103 where: short stacking energy: -31.604 Base-Backbone interact. energy: -0.451 local terms energy: -58.174916 where: bonds (distance) C4'-P energy: -10.525 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: 1.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -392.392819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.392819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.392819 (E_RNA) where: Base-Base interactions energy: -273.280 where: short stacking energy: -122.895 Base-Backbone interact. energy: -0.590 local terms energy: -118.523170 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -391.157129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.157129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.157129 (E_RNA) where: Base-Base interactions energy: -260.746 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.477 local terms energy: -129.934167 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -37.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -375.035864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.035864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.035864 (E_RNA) where: Base-Base interactions energy: -253.256 where: short stacking energy: -110.491 Base-Backbone interact. energy: -0.120 local terms energy: -121.659638 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -23.384 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -30.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -371.254628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.254628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.254628 (E_RNA) where: Base-Base interactions energy: -253.888 where: short stacking energy: -112.993 Base-Backbone interact. energy: -0.086 local terms energy: -117.280870 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -15.324 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: 8 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -362.262533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.262533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.262533 (E_RNA) where: Base-Base interactions energy: -248.521 where: short stacking energy: -111.763 Base-Backbone interact. energy: -0.060 local terms energy: -113.681705 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -20.338 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -355.923524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.923524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.923524 (E_RNA) where: Base-Base interactions energy: -233.807 where: short stacking energy: -105.951 Base-Backbone interact. energy: 0.218 local terms energy: -122.334561 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -34.568 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: 6 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -292.957223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.957223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.957223 (E_RNA) where: Base-Base interactions energy: -194.227 where: short stacking energy: -76.573 Base-Backbone interact. energy: -0.836 local terms energy: -97.894072 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -19.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -215.158432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.158432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.158432 (E_RNA) where: Base-Base interactions energy: -136.774 where: short stacking energy: -53.413 Base-Backbone interact. energy: -0.397 local terms energy: -77.987553 where: bonds (distance) C4'-P energy: -11.243 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -20.255 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -11.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -124.927835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.927835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.927835 (E_RNA) where: Base-Base interactions energy: -40.193 where: short stacking energy: -41.693 Base-Backbone interact. energy: -0.225 local terms energy: -84.510404 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -15.027 flat angles P-C4'-P energy: -16.322 tors. eta vs tors. theta energy: -7.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -125.925642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.925642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.925642 (E_RNA) where: Base-Base interactions energy: -75.056 where: short stacking energy: -41.473 Base-Backbone interact. energy: 0.061 local terms energy: -50.930142 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -10.707 flat angles C4'-P-C4' energy: -9.246 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: 2.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -391.988610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.988610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.988610 (E_RNA) where: Base-Base interactions energy: -264.743 where: short stacking energy: -116.342 Base-Backbone interact. energy: -0.148 local terms energy: -127.096916 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -20.042 tors. eta vs tors. theta energy: -33.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -380.080054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.080054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.080054 (E_RNA) where: Base-Base interactions energy: -257.130 where: short stacking energy: -111.682 Base-Backbone interact. energy: -1.421 local terms energy: -121.529122 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -376.449208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.449208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.449208 (E_RNA) where: Base-Base interactions energy: -251.236 where: short stacking energy: -110.147 Base-Backbone interact. energy: -0.162 local terms energy: -125.051506 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -35.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -361.094334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.094334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.094334 (E_RNA) where: Base-Base interactions energy: -244.303 where: short stacking energy: -113.620 Base-Backbone interact. energy: 1.143 local terms energy: -117.934472 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -359.828114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.828114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.828114 (E_RNA) where: Base-Base interactions energy: -251.101 where: short stacking energy: -105.868 Base-Backbone interact. energy: -0.232 local terms energy: -108.495259 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -18.619 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -359.412324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.412324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.412324 (E_RNA) where: Base-Base interactions energy: -245.693 where: short stacking energy: -104.935 Base-Backbone interact. energy: -0.003 local terms energy: -113.716197 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -12.790 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: 6 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -294.890429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.890429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.890429 (E_RNA) where: Base-Base interactions energy: -201.847 where: short stacking energy: -87.089 Base-Backbone interact. energy: -1.082 local terms energy: -91.961312 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -17.589 flat angles C4'-P-C4' energy: -20.177 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -23.895 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: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -225.201383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.201383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.201383 (E_RNA) where: Base-Base interactions energy: -132.412 where: short stacking energy: -51.326 Base-Backbone interact. energy: -0.285 local terms energy: -92.504871 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -18.492 flat angles P-C4'-P energy: -17.590 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: 9, replica: 9 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -152.141350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.141350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.141350 (E_RNA) where: Base-Base interactions energy: -70.943 where: short stacking energy: -40.576 Base-Backbone interact. energy: -0.162 local terms energy: -81.036360 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: -1.818 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: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -109.554845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.554845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.554845 (E_RNA) where: Base-Base interactions energy: -46.747 where: short stacking energy: -46.747 Base-Backbone interact. energy: -0.017 local terms energy: -62.790247 where: bonds (distance) C4'-P energy: -11.589 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -10.508 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -6.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -386.074388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.074388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.074388 (E_RNA) where: Base-Base interactions energy: -264.481 where: short stacking energy: -125.843 Base-Backbone interact. energy: -0.278 local terms energy: -121.315416 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -38.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -390.887222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.887222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.887222 (E_RNA) where: Base-Base interactions energy: -259.492 where: short stacking energy: -119.589 Base-Backbone interact. energy: -0.166 local terms energy: -131.228796 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -38.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -378.095658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.095658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.095658 (E_RNA) where: Base-Base interactions energy: -259.422 where: short stacking energy: -111.741 Base-Backbone interact. energy: -0.122 local terms energy: -118.551958 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -14.946 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -368.692467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.692467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.692467 (E_RNA) where: Base-Base interactions energy: -244.486 where: short stacking energy: -104.974 Base-Backbone interact. energy: -0.344 local terms energy: -123.862270 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -34.286 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: 4 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -369.654307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.654307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.654307 (E_RNA) where: Base-Base interactions energy: -259.521 where: short stacking energy: -114.395 Base-Backbone interact. energy: -0.018 local terms energy: -110.115855 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -33.830 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: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -358.632858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.632858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.632858 (E_RNA) where: Base-Base interactions energy: -250.197 where: short stacking energy: -110.896 Base-Backbone interact. energy: -0.003 local terms energy: -108.433606 where: bonds (distance) C4'-P energy: -13.513 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -31.707 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: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -316.962377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.962377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.962377 (E_RNA) where: Base-Base interactions energy: -215.895 where: short stacking energy: -88.184 Base-Backbone interact. energy: -0.324 local terms energy: -100.742968 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -17.036 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -219.695327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.695327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.695327 (E_RNA) where: Base-Base interactions energy: -143.765 where: short stacking energy: -60.975 Base-Backbone interact. energy: -0.241 local terms energy: -75.689507 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -112.963045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.963045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.963045 (E_RNA) where: Base-Base interactions energy: -51.021 where: short stacking energy: -46.351 Base-Backbone interact. energy: 1.748 local terms energy: -63.689224 where: bonds (distance) C4'-P energy: -8.361 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -12.804 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -8.819 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: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -109.591114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.591114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.591114 (E_RNA) where: Base-Base interactions energy: -44.953 where: short stacking energy: -38.516 Base-Backbone interact. energy: -0.408 local terms energy: -64.229756 where: bonds (distance) C4'-P energy: -13.025 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -386.693927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.693927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.693927 (E_RNA) where: Base-Base interactions energy: -259.830 where: short stacking energy: -120.664 Base-Backbone interact. energy: 0.201 local terms energy: -127.064328 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -17.631 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: 2, replica: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -393.683838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.683838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.683838 (E_RNA) where: Base-Base interactions energy: -263.175 where: short stacking energy: -119.858 Base-Backbone interact. energy: -0.368 local terms energy: -130.141116 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -19.985 tors. eta vs tors. theta energy: -36.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -380.694298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.694298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.694298 (E_RNA) where: Base-Base interactions energy: -260.199 where: short stacking energy: -110.997 Base-Backbone interact. energy: -2.297 local terms energy: -118.198007 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -367.252304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.252304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.252304 (E_RNA) where: Base-Base interactions energy: -252.024 where: short stacking energy: -104.238 Base-Backbone interact. energy: -0.582 local terms energy: -114.645664 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -30.783 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: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -356.974306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.974306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.974306 (E_RNA) where: Base-Base interactions energy: -244.549 where: short stacking energy: -103.060 Base-Backbone interact. energy: -0.002 local terms energy: -112.423824 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -12.768 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: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -362.741486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.741486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.741486 (E_RNA) where: Base-Base interactions energy: -242.854 where: short stacking energy: -105.124 Base-Backbone interact. energy: -0.017 local terms energy: -119.870470 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -34.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -309.087311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.087311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.087311 (E_RNA) where: Base-Base interactions energy: -202.517 where: short stacking energy: -87.140 Base-Backbone interact. energy: -0.461 local terms energy: -106.109050 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -18.484 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -27.490 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: 236 Temperature: 1.250000 Total energy: -218.227000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.227000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.227000 (E_RNA) where: Base-Base interactions energy: -137.681 where: short stacking energy: -60.401 Base-Backbone interact. energy: 0.282 local terms energy: -80.827954 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -17.547 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -7.080 tors. eta vs tors. theta energy: -14.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -108.002228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.002228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.002228 (E_RNA) where: Base-Base interactions energy: -43.648 where: short stacking energy: -37.491 Base-Backbone interact. energy: -0.607 local terms energy: -63.747253 where: bonds (distance) C4'-P energy: -17.942 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -16.833 flat angles P-C4'-P energy: -8.647 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: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -108.085726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.085726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.085726 (E_RNA) where: Base-Base interactions energy: -43.856 where: short stacking energy: -37.494 Base-Backbone interact. energy: 1.061 local terms energy: -65.290683 where: bonds (distance) C4'-P energy: -17.130 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -11.199 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: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -388.288602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.288602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.288602 (E_RNA) where: Base-Base interactions energy: -262.773 where: short stacking energy: -115.142 Base-Backbone interact. energy: -0.009 local terms energy: -125.506441 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -27.252 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -33.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -380.691517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.691517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.691517 (E_RNA) where: Base-Base interactions energy: -257.387 where: short stacking energy: -108.588 Base-Backbone interact. energy: -0.032 local terms energy: -123.272534 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -379.548770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.548770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.548770 (E_RNA) where: Base-Base interactions energy: -263.343 where: short stacking energy: -120.328 Base-Backbone interact. energy: -0.000 local terms energy: -116.205721 where: bonds (distance) C4'-P energy: -19.365 bonds (distance) P-C4' energy: -21.963 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -14.810 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: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -371.958295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.958295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.958295 (E_RNA) where: Base-Base interactions energy: -257.012 where: short stacking energy: -116.451 Base-Backbone interact. energy: -0.406 local terms energy: -114.539861 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -32.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -358.751096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.751096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.751096 (E_RNA) where: Base-Base interactions energy: -248.763 where: short stacking energy: -114.221 Base-Backbone interact. energy: -0.121 local terms energy: -109.867140 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -18.137 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: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -358.361493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.361493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.361493 (E_RNA) where: Base-Base interactions energy: -246.257 where: short stacking energy: -104.268 Base-Backbone interact. energy: -0.235 local terms energy: -111.869056 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -32.497 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: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -300.110353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.110353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.110353 (E_RNA) where: Base-Base interactions energy: -210.316 where: short stacking energy: -79.232 Base-Backbone interact. energy: -0.213 local terms energy: -89.581162 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -16.099 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -17.657 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -222.344446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.344446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.344446 (E_RNA) where: Base-Base interactions energy: -142.048 where: short stacking energy: -63.293 Base-Backbone interact. energy: -0.349 local terms energy: -79.946999 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -15.631 flat angles P-C4'-P energy: -11.587 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -121.164148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.164148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.164148 (E_RNA) where: Base-Base interactions energy: -39.815 where: short stacking energy: -38.569 Base-Backbone interact. energy: -0.148 local terms energy: -81.201460 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -20.942 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -3.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -109.854619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.854619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.854619 (E_RNA) where: Base-Base interactions energy: -47.109 where: short stacking energy: -25.547 Base-Backbone interact. energy: 0.365 local terms energy: -63.110509 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -18.207 flat angles P-C4'-P energy: -8.332 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: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -378.992013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.992013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.992013 (E_RNA) where: Base-Base interactions energy: -265.188 where: short stacking energy: -116.250 Base-Backbone interact. energy: -0.650 local terms energy: -113.153335 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -17.567 flat angles P-C4'-P energy: -17.368 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: 2, replica: 1 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -380.562001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.562001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.562001 (E_RNA) where: Base-Base interactions energy: -260.171 where: short stacking energy: -122.892 Base-Backbone interact. energy: -0.001 local terms energy: -120.389976 where: bonds (distance) C4'-P energy: -17.016 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -15.650 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: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -381.452552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.452552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.452552 (E_RNA) where: Base-Base interactions energy: -267.629 where: short stacking energy: -118.817 Base-Backbone interact. energy: -0.032 local terms energy: -113.792322 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -31.009 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: 8 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -376.391722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.391722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.391722 (E_RNA) where: Base-Base interactions energy: -259.300 where: short stacking energy: -106.389 Base-Backbone interact. energy: -0.077 local terms energy: -117.015444 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -22.746 flat angles P-C4'-P energy: -17.301 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: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -365.701121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.701121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.701121 (E_RNA) where: Base-Base interactions energy: -256.305 where: short stacking energy: -116.115 Base-Backbone interact. energy: -0.053 local terms energy: -109.343755 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -349.150522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.150522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.150522 (E_RNA) where: Base-Base interactions energy: -232.359 where: short stacking energy: -102.613 Base-Backbone interact. energy: -0.105 local terms energy: -116.685832 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -12.877 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: 7, replica: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -304.285492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.285492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.285492 (E_RNA) where: Base-Base interactions energy: -211.058 where: short stacking energy: -77.109 Base-Backbone interact. energy: -0.046 local terms energy: -93.182163 where: bonds (distance) C4'-P energy: -12.080 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -22.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -210.004596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.004596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.004596 (E_RNA) where: Base-Base interactions energy: -131.049 where: short stacking energy: -52.033 Base-Backbone interact. energy: -0.124 local terms energy: -78.831850 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -21.046 flat angles P-C4'-P energy: -6.603 tors. eta vs tors. theta energy: -10.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -119.489774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.489774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.489774 (E_RNA) where: Base-Base interactions energy: -50.357 where: short stacking energy: -30.259 Base-Backbone interact. energy: 0.164 local terms energy: -69.296493 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -13.764 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -1.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -107.153967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.153967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.153967 (E_RNA) where: Base-Base interactions energy: -40.159 where: short stacking energy: -35.946 Base-Backbone interact. energy: -0.279 local terms energy: -66.716523 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -4.821 tors. eta vs tors. theta energy: -0.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -387.923162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.923162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.923162 (E_RNA) where: Base-Base interactions energy: -264.762 where: short stacking energy: -119.815 Base-Backbone interact. energy: -0.185 local terms energy: -122.976769 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -388.421942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.421942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.421942 (E_RNA) where: Base-Base interactions energy: -273.707 where: short stacking energy: -125.069 Base-Backbone interact. energy: -0.101 local terms energy: -114.614221 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -24.865 flat angles P-C4'-P energy: -15.282 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -376.562628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.562628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.562628 (E_RNA) where: Base-Base interactions energy: -257.554 where: short stacking energy: -117.500 Base-Backbone interact. energy: -0.008 local terms energy: -119.000417 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -16.378 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -36.773 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: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -370.221826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.221826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.221826 (E_RNA) where: Base-Base interactions energy: -253.220 where: short stacking energy: -108.410 Base-Backbone interact. energy: -0.102 local terms energy: -116.899916 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -361.318825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.318825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.318825 (E_RNA) where: Base-Base interactions energy: -242.985 where: short stacking energy: -99.101 Base-Backbone interact. energy: 0.394 local terms energy: -118.727654 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -26.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -342.593911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.593911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.593911 (E_RNA) where: Base-Base interactions energy: -230.490 where: short stacking energy: -97.343 Base-Backbone interact. energy: -0.168 local terms energy: -111.935342 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -31.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -286.957255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.957255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.957255 (E_RNA) where: Base-Base interactions energy: -189.515 where: short stacking energy: -80.315 Base-Backbone interact. energy: -0.344 local terms energy: -97.097549 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -17.609 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -20.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -258.703142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.703142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.703142 (E_RNA) where: Base-Base interactions energy: -164.580 where: short stacking energy: -74.228 Base-Backbone interact. energy: -0.245 local terms energy: -93.878175 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -16.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -124.356360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.356360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.356360 (E_RNA) where: Base-Base interactions energy: -45.498 where: short stacking energy: -39.078 Base-Backbone interact. energy: -0.197 local terms energy: -78.661736 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -104.741925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.741925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.741925 (E_RNA) where: Base-Base interactions energy: -35.413 where: short stacking energy: -35.413 Base-Backbone interact. energy: -0.488 local terms energy: -68.841065 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -15.142 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: 2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -388.415893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.415893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.415893 (E_RNA) where: Base-Base interactions energy: -272.527 where: short stacking energy: -116.109 Base-Backbone interact. energy: 0.322 local terms energy: -116.210777 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -32.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -381.012470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.012470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.012470 (E_RNA) where: Base-Base interactions energy: -262.970 where: short stacking energy: -114.704 Base-Backbone interact. energy: -0.002 local terms energy: -118.040126 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -14.774 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: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -378.043521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.043521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.043521 (E_RNA) where: Base-Base interactions energy: -252.286 where: short stacking energy: -119.643 Base-Backbone interact. energy: -0.401 local terms energy: -125.356363 where: bonds (distance) C4'-P energy: -15.200 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -368.425208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.425208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.425208 (E_RNA) where: Base-Base interactions energy: -254.018 where: short stacking energy: -119.399 Base-Backbone interact. energy: -0.001 local terms energy: -114.406333 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -15.223 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: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -357.283311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.283311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.283311 (E_RNA) where: Base-Base interactions energy: -241.572 where: short stacking energy: -107.297 Base-Backbone interact. energy: 0.371 local terms energy: -116.081569 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -32.135 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: 240 Temperature: 1.150000 Total energy: -350.698767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.698767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.698767 (E_RNA) where: Base-Base interactions energy: -233.185 where: short stacking energy: -103.643 Base-Backbone interact. energy: 1.283 local terms energy: -118.797185 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -23.565 flat angles P-C4'-P energy: -13.423 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: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -301.269063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.269063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.269063 (E_RNA) where: Base-Base interactions energy: -206.137 where: short stacking energy: -91.448 Base-Backbone interact. energy: 1.757 local terms energy: -96.889775 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -7.018 tors. eta vs tors. theta energy: -27.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -271.988322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.988322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.988322 (E_RNA) where: Base-Base interactions energy: -164.700 where: short stacking energy: -72.781 Base-Backbone interact. energy: -0.090 local terms energy: -107.198764 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -25.943 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: 9 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -118.401152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.401152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.401152 (E_RNA) where: Base-Base interactions energy: -54.938 where: short stacking energy: -45.697 Base-Backbone interact. energy: -0.320 local terms energy: -63.142924 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -17.464 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -2.383 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: 10 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -101.695662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.695662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.695662 (E_RNA) where: Base-Base interactions energy: -38.208 where: short stacking energy: -32.092 Base-Backbone interact. energy: -0.558 local terms energy: -62.930236 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: 2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -376.959462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.959462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.959462 (E_RNA) where: Base-Base interactions energy: -255.960 where: short stacking energy: -117.692 Base-Backbone interact. energy: 0.361 local terms energy: -121.360761 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -383.603759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.603759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.603759 (E_RNA) where: Base-Base interactions energy: -260.440 where: short stacking energy: -121.615 Base-Backbone interact. energy: -0.383 local terms energy: -122.780952 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -32.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -379.462258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.462258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.462258 (E_RNA) where: Base-Base interactions energy: -253.956 where: short stacking energy: -111.384 Base-Backbone interact. energy: -0.001 local terms energy: -125.505719 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -367.914948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.914948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.914948 (E_RNA) where: Base-Base interactions energy: -246.252 where: short stacking energy: -109.814 Base-Backbone interact. energy: 0.349 local terms energy: -122.011264 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -16.788 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: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -365.917306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.917306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.917306 (E_RNA) where: Base-Base interactions energy: -253.879 where: short stacking energy: -103.454 Base-Backbone interact. energy: -0.003 local terms energy: -112.034869 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -16.984 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -345.359122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.359122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.359122 (E_RNA) where: Base-Base interactions energy: -233.030 where: short stacking energy: -92.542 Base-Backbone interact. energy: -0.103 local terms energy: -112.226145 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -307.122429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.122429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.122429 (E_RNA) where: Base-Base interactions energy: -214.358 where: short stacking energy: -82.429 Base-Backbone interact. energy: -0.237 local terms energy: -92.526882 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -262.301761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.301761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.301761 (E_RNA) where: Base-Base interactions energy: -169.245 where: short stacking energy: -67.699 Base-Backbone interact. energy: -1.096 local terms energy: -91.961247 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -16.070 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -11.988 tors. eta vs tors. theta energy: -16.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -111.058930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.058930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.058930 (E_RNA) where: Base-Base interactions energy: -46.757 where: short stacking energy: -40.314 Base-Backbone interact. energy: -0.320 local terms energy: -63.981867 where: bonds (distance) C4'-P energy: -13.900 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -8.371 tors. eta vs tors. theta energy: 2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -117.183326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.183326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.183326 (E_RNA) where: Base-Base interactions energy: -56.136 where: short stacking energy: -53.899 Base-Backbone interact. energy: -0.176 local terms energy: -60.871128 where: bonds (distance) C4'-P energy: -13.765 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -11.181 flat angles P-C4'-P energy: -3.086 tors. eta vs tors. theta energy: -13.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -389.078882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.078882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.078882 (E_RNA) where: Base-Base interactions energy: -266.967 where: short stacking energy: -123.729 Base-Backbone interact. energy: -0.269 local terms energy: -121.843007 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -18.991 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -35.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -375.777762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.777762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.777762 (E_RNA) where: Base-Base interactions energy: -256.327 where: short stacking energy: -112.490 Base-Backbone interact. energy: -0.107 local terms energy: -119.343315 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -36.363 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: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -377.314637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.314637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.314637 (E_RNA) where: Base-Base interactions energy: -256.290 where: short stacking energy: -116.032 Base-Backbone interact. energy: -0.020 local terms energy: -121.004819 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -371.572722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.572722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.572722 (E_RNA) where: Base-Base interactions energy: -249.672 where: short stacking energy: -114.905 Base-Backbone interact. energy: -0.001 local terms energy: -121.899143 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -38.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -363.458967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.458967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.458967 (E_RNA) where: Base-Base interactions energy: -243.650 where: short stacking energy: -112.535 Base-Backbone interact. energy: -0.623 local terms energy: -119.185393 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -24.639 flat angles P-C4'-P energy: -15.897 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: 6, replica: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -368.554240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.554240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.554240 (E_RNA) where: Base-Base interactions energy: -252.293 where: short stacking energy: -113.353 Base-Backbone interact. energy: -0.002 local terms energy: -116.259390 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -19.440 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -14.560 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: 7, replica: 6 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -299.674919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.674919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.674919 (E_RNA) where: Base-Base interactions energy: -201.496 where: short stacking energy: -86.645 Base-Backbone interact. energy: -0.589 local terms energy: -97.590397 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -21.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -283.322291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.322291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.322291 (E_RNA) where: Base-Base interactions energy: -202.373 where: short stacking energy: -94.267 Base-Backbone interact. energy: -0.033 local terms energy: -80.916603 where: bonds (distance) C4'-P energy: -11.821 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -7.602 tors. eta vs tors. theta energy: -25.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -111.877125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.877125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.877125 (E_RNA) where: Base-Base interactions energy: -51.983 where: short stacking energy: -33.600 Base-Backbone interact. energy: 0.734 local terms energy: -60.628848 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -9.907 tors. eta vs tors. theta energy: 1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -107.653262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.653262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.653262 (E_RNA) where: Base-Base interactions energy: -38.293 where: short stacking energy: -26.955 Base-Backbone interact. energy: 0.200 local terms energy: -69.560565 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -11.030 flat angles P-C4'-P energy: -12.025 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: 1, replica: 1 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -393.245567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.245567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.245567 (E_RNA) where: Base-Base interactions energy: -268.878 where: short stacking energy: -120.049 Base-Backbone interact. energy: -0.001 local terms energy: -124.366213 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -32.554 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: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -390.035222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.035222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.035222 (E_RNA) where: Base-Base interactions energy: -270.402 where: short stacking energy: -109.336 Base-Backbone interact. energy: -0.731 local terms energy: -118.901819 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -29.967 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: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -383.461573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.461573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.461573 (E_RNA) where: Base-Base interactions energy: -260.299 where: short stacking energy: -114.832 Base-Backbone interact. energy: -1.120 local terms energy: -122.042838 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -366.983944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.983944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.983944 (E_RNA) where: Base-Base interactions energy: -258.223 where: short stacking energy: -119.614 Base-Backbone interact. energy: -0.141 local terms energy: -108.619987 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -31.887 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: 5, replica: 4 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -354.869467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.869467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.869467 (E_RNA) where: Base-Base interactions energy: -249.837 where: short stacking energy: -105.763 Base-Backbone interact. energy: -0.152 local terms energy: -104.880573 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -33.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -354.391402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.391402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.391402 (E_RNA) where: Base-Base interactions energy: -241.454 where: short stacking energy: -103.551 Base-Backbone interact. energy: -0.003 local terms energy: -112.934813 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -301.065910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.065910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.065910 (E_RNA) where: Base-Base interactions energy: -219.625 where: short stacking energy: -86.493 Base-Backbone interact. energy: 2.100 local terms energy: -83.540467 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -13.550 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -15.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -250.878548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.878548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.878548 (E_RNA) where: Base-Base interactions energy: -149.960 where: short stacking energy: -71.263 Base-Backbone interact. energy: -0.374 local terms energy: -100.544427 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -20.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -118.581334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.581334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.581334 (E_RNA) where: Base-Base interactions energy: -54.801 where: short stacking energy: -54.801 Base-Backbone interact. energy: -0.421 local terms energy: -63.358675 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -10.212 flat angles P-C4'-P energy: -3.750 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: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -105.659136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.659136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.659136 (E_RNA) where: Base-Base interactions energy: -38.403 where: short stacking energy: -38.279 Base-Backbone interact. energy: -0.320 local terms energy: -66.936885 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -11.425 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -3.697 tors. eta vs tors. theta energy: -6.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -389.537689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.537689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.537689 (E_RNA) where: Base-Base interactions energy: -262.720 where: short stacking energy: -116.416 Base-Backbone interact. energy: -0.100 local terms energy: -126.717251 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -388.941524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.941524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.941524 (E_RNA) where: Base-Base interactions energy: -266.128 where: short stacking energy: -116.086 Base-Backbone interact. energy: -0.001 local terms energy: -122.812260 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -27.720 flat angles P-C4'-P energy: -13.081 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: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -381.064703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.064703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.064703 (E_RNA) where: Base-Base interactions energy: -257.661 where: short stacking energy: -114.703 Base-Backbone interact. energy: -0.041 local terms energy: -123.361791 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -34.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -374.755716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.755716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.755716 (E_RNA) where: Base-Base interactions energy: -253.625 where: short stacking energy: -115.617 Base-Backbone interact. energy: -0.244 local terms energy: -120.886030 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -351.328506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.328506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.328506 (E_RNA) where: Base-Base interactions energy: -235.843 where: short stacking energy: -98.174 Base-Backbone interact. energy: 0.924 local terms energy: -116.409637 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -371.912105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.912105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.912105 (E_RNA) where: Base-Base interactions energy: -252.269 where: short stacking energy: -109.469 Base-Backbone interact. energy: -0.424 local terms energy: -119.219296 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -321.892030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.892030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.892030 (E_RNA) where: Base-Base interactions energy: -208.666 where: short stacking energy: -87.854 Base-Backbone interact. energy: -0.137 local terms energy: -113.089063 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -279.123730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.123730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.123730 (E_RNA) where: Base-Base interactions energy: -184.937 where: short stacking energy: -82.430 Base-Backbone interact. energy: -0.045 local terms energy: -94.141449 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -12.791 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -15.946 tors. eta vs tors. theta energy: -24.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -127.151529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.151529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.151529 (E_RNA) where: Base-Base interactions energy: -56.101 where: short stacking energy: -46.062 Base-Backbone interact. energy: -0.093 local terms energy: -70.958140 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -17.183 flat angles C4'-P-C4' energy: -15.410 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -10.593 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: 244 Temperature: 1.350000 Total energy: -107.961118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.961118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.961118 (E_RNA) where: Base-Base interactions energy: -33.936 where: short stacking energy: -33.936 Base-Backbone interact. energy: -0.340 local terms energy: -73.685594 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -6.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -391.181219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.181219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.181219 (E_RNA) where: Base-Base interactions energy: -266.888 where: short stacking energy: -119.414 Base-Backbone interact. energy: -0.076 local terms energy: -124.216930 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -33.029 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: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -384.766787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.766787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.766787 (E_RNA) where: Base-Base interactions energy: -263.683 where: short stacking energy: -112.315 Base-Backbone interact. energy: -0.242 local terms energy: -120.841684 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -385.362345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.362345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.362345 (E_RNA) where: Base-Base interactions energy: -263.497 where: short stacking energy: -105.447 Base-Backbone interact. energy: -0.534 local terms energy: -121.331012 where: bonds (distance) C4'-P energy: -18.679 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -31.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -369.200730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.200730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.200730 (E_RNA) where: Base-Base interactions energy: -254.089 where: short stacking energy: -117.421 Base-Backbone interact. energy: -0.167 local terms energy: -114.944471 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -13.795 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -353.599104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.599104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.599104 (E_RNA) where: Base-Base interactions energy: -245.044 where: short stacking energy: -110.587 Base-Backbone interact. energy: -0.617 local terms energy: -107.938264 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -13.592 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -354.532671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.532671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.532671 (E_RNA) where: Base-Base interactions energy: -242.871 where: short stacking energy: -104.123 Base-Backbone interact. energy: -0.140 local terms energy: -111.521795 where: bonds (distance) C4'-P energy: -18.003 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -16.764 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: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -296.339296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.339296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.339296 (E_RNA) where: Base-Base interactions energy: -199.835 where: short stacking energy: -84.095 Base-Backbone interact. energy: -0.260 local terms energy: -96.245007 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -10.019 tors. eta vs tors. theta energy: -23.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -305.964699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.964699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.964699 (E_RNA) where: Base-Base interactions energy: -199.567 where: short stacking energy: -81.232 Base-Backbone interact. energy: -0.590 local terms energy: -105.808068 where: bonds (distance) C4'-P energy: -18.001 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -23.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -123.936075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.936075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.936075 (E_RNA) where: Base-Base interactions energy: -43.405 where: short stacking energy: -43.405 Base-Backbone interact. energy: -0.361 local terms energy: -80.170511 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -14.612 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -6.142 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: 10 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -119.040041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.040041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.040041 (E_RNA) where: Base-Base interactions energy: -48.570 where: short stacking energy: -48.570 Base-Backbone interact. energy: -0.115 local terms energy: -70.355018 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -392.855733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.855733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.855733 (E_RNA) where: Base-Base interactions energy: -263.531 where: short stacking energy: -119.539 Base-Backbone interact. energy: -0.003 local terms energy: -129.321889 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -19.058 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -396.881134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.881134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.881134 (E_RNA) where: Base-Base interactions energy: -276.588 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.341 local terms energy: -119.952179 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -16.233 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: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -380.868984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.868984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.868984 (E_RNA) where: Base-Base interactions energy: -254.599 where: short stacking energy: -118.619 Base-Backbone interact. energy: -0.462 local terms energy: -125.807556 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -37.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -358.240967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.240967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.240967 (E_RNA) where: Base-Base interactions energy: -250.695 where: short stacking energy: -113.035 Base-Backbone interact. energy: -0.029 local terms energy: -107.516608 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -12.730 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -364.584559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.584559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.584559 (E_RNA) where: Base-Base interactions energy: -249.407 where: short stacking energy: -112.066 Base-Backbone interact. energy: 1.074 local terms energy: -116.251989 where: bonds (distance) C4'-P energy: -19.722 bonds (distance) P-C4' energy: -21.828 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -34.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -346.597911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.597911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.597911 (E_RNA) where: Base-Base interactions energy: -234.491 where: short stacking energy: -101.079 Base-Backbone interact. energy: -0.180 local terms energy: -111.927422 where: bonds (distance) C4'-P energy: -12.982 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -13.202 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -289.380189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.380189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.380189 (E_RNA) where: Base-Base interactions energy: -183.640 where: short stacking energy: -83.676 Base-Backbone interact. energy: -0.239 local terms energy: -105.501074 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -19.176 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -25.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -208.245651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.245651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.245651 (E_RNA) where: Base-Base interactions energy: -125.686 where: short stacking energy: -71.633 Base-Backbone interact. energy: -0.420 local terms energy: -82.139877 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -10.570 tors. eta vs tors. theta energy: -13.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -108.884913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.884913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.884913 (E_RNA) where: Base-Base interactions energy: -33.589 where: short stacking energy: -32.372 Base-Backbone interact. energy: 0.179 local terms energy: -75.475018 where: bonds (distance) C4'-P energy: -15.242 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -16.438 tors. eta vs tors. theta energy: -1.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -103.890474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.890474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.890474 (E_RNA) where: Base-Base interactions energy: -39.911 where: short stacking energy: -39.911 Base-Backbone interact. energy: -0.092 local terms energy: -63.887374 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -15.963 flat angles P-C4'-P energy: -5.667 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -387.165781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.165781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.165781 (E_RNA) where: Base-Base interactions energy: -263.279 where: short stacking energy: -117.258 Base-Backbone interact. energy: -0.493 local terms energy: -123.393321 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -387.537327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.537327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.537327 (E_RNA) where: Base-Base interactions energy: -268.501 where: short stacking energy: -128.091 Base-Backbone interact. energy: -0.086 local terms energy: -118.950154 where: bonds (distance) C4'-P energy: -16.008 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -25.949 flat angles P-C4'-P energy: -19.670 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -371.182123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.182123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.182123 (E_RNA) where: Base-Base interactions energy: -267.602 where: short stacking energy: -113.199 Base-Backbone interact. energy: -0.127 local terms energy: -103.452933 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -36.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -369.707583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.707583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.707583 (E_RNA) where: Base-Base interactions energy: -252.719 where: short stacking energy: -120.902 Base-Backbone interact. energy: -0.008 local terms energy: -116.980393 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -34.953 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: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -358.655470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.655470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.655470 (E_RNA) where: Base-Base interactions energy: -247.330 where: short stacking energy: -106.845 Base-Backbone interact. energy: -0.012 local terms energy: -111.312713 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -327.383421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.383421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.383421 (E_RNA) where: Base-Base interactions energy: -219.869 where: short stacking energy: -93.252 Base-Backbone interact. energy: -1.502 local terms energy: -106.012433 where: bonds (distance) C4'-P energy: -18.329 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -26.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -277.234950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.234950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.234950 (E_RNA) where: Base-Base interactions energy: -178.162 where: short stacking energy: -76.069 Base-Backbone interact. energy: -0.679 local terms energy: -98.393944 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -20.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -224.541021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.541021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.541021 (E_RNA) where: Base-Base interactions energy: -136.387 where: short stacking energy: -72.249 Base-Backbone interact. energy: 0.170 local terms energy: -88.323073 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -16.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -117.100986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.100986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.100986 (E_RNA) where: Base-Base interactions energy: -45.210 where: short stacking energy: -45.210 Base-Backbone interact. energy: -0.388 local terms energy: -71.502403 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -11.449 tors. eta vs tors. theta energy: 0.868 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: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -106.830943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.830943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.830943 (E_RNA) where: Base-Base interactions energy: -48.373 where: short stacking energy: -20.117 Base-Backbone interact. energy: -1.714 local terms energy: -56.743535 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -3.189 tors. eta vs tors. theta energy: 1.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -395.890166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.890166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.890166 (E_RNA) where: Base-Base interactions energy: -276.336 where: short stacking energy: -125.580 Base-Backbone interact. energy: -0.001 local terms energy: -119.552980 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -21.019 tors. eta vs tors. theta energy: -33.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -396.688620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.688620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.688620 (E_RNA) where: Base-Base interactions energy: -274.416 where: short stacking energy: -120.944 Base-Backbone interact. energy: -0.094 local terms energy: -122.178258 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -34.204 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: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -378.018302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.018302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.018302 (E_RNA) where: Base-Base interactions energy: -260.341 where: short stacking energy: -106.813 Base-Backbone interact. energy: -0.004 local terms energy: -117.673312 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -34.430 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: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -373.432536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.432536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.432536 (E_RNA) where: Base-Base interactions energy: -249.968 where: short stacking energy: -117.498 Base-Backbone interact. energy: -0.507 local terms energy: -122.956699 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -18.767 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -358.829291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.829291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.829291 (E_RNA) where: Base-Base interactions energy: -244.761 where: short stacking energy: -118.920 Base-Backbone interact. energy: -0.130 local terms energy: -113.938978 where: bonds (distance) C4'-P energy: -14.503 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -358.146160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.146160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.146160 (E_RNA) where: Base-Base interactions energy: -247.964 where: short stacking energy: -104.979 Base-Backbone interact. energy: -0.934 local terms energy: -109.247798 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -31.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -267.408036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.408036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.408036 (E_RNA) where: Base-Base interactions energy: -176.467 where: short stacking energy: -79.428 Base-Backbone interact. energy: -0.796 local terms energy: -90.144794 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -16.821 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -20.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -224.562424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.562424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.562424 (E_RNA) where: Base-Base interactions energy: -144.383 where: short stacking energy: -60.190 Base-Backbone interact. energy: -0.490 local terms energy: -79.690040 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -17.599 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: -11.555 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: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -107.554402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.554402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.554402 (E_RNA) where: Base-Base interactions energy: -41.510 where: short stacking energy: -39.914 Base-Backbone interact. energy: 1.904 local terms energy: -67.948660 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -17.804 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: 1.314 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: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -112.455564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.455564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.455564 (E_RNA) where: Base-Base interactions energy: -36.725 where: short stacking energy: -33.570 Base-Backbone interact. energy: -0.168 local terms energy: -75.562301 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -7.780 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: 1 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -394.582367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.582367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.582367 (E_RNA) where: Base-Base interactions energy: -269.681 where: short stacking energy: -116.862 Base-Backbone interact. energy: 1.354 local terms energy: -126.255234 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -393.042284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.042284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.042284 (E_RNA) where: Base-Base interactions energy: -270.790 where: short stacking energy: -120.393 Base-Backbone interact. energy: 0.040 local terms energy: -122.292249 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -37.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -377.149449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.149449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.149449 (E_RNA) where: Base-Base interactions energy: -250.860 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.099 local terms energy: -126.190653 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -18.514 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: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -364.577582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.577582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.577582 (E_RNA) where: Base-Base interactions energy: -253.292 where: short stacking energy: -110.627 Base-Backbone interact. energy: -0.081 local terms energy: -111.204678 where: bonds (distance) C4'-P energy: -14.721 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -25.389 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -363.362343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.362343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.362343 (E_RNA) where: Base-Base interactions energy: -240.856 where: short stacking energy: -110.367 Base-Backbone interact. energy: -1.539 local terms energy: -120.967474 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -369.606117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.606117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.606117 (E_RNA) where: Base-Base interactions energy: -246.786 where: short stacking energy: -110.378 Base-Backbone interact. energy: -0.763 local terms energy: -122.057127 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -17.585 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: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -263.087788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.087788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.087788 (E_RNA) where: Base-Base interactions energy: -165.324 where: short stacking energy: -67.305 Base-Backbone interact. energy: -1.623 local terms energy: -96.140743 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -25.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -222.913203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.913203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.913203 (E_RNA) where: Base-Base interactions energy: -137.886 where: short stacking energy: -56.581 Base-Backbone interact. energy: -0.302 local terms energy: -84.725693 where: bonds (distance) C4'-P energy: -17.204 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -12.074 tors. eta vs tors. theta energy: -12.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -119.405239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.405239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.405239 (E_RNA) where: Base-Base interactions energy: -42.018 where: short stacking energy: -38.773 Base-Backbone interact. energy: -0.288 local terms energy: -77.099453 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: 0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -101.542524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.542524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.542524 (E_RNA) where: Base-Base interactions energy: -39.623 where: short stacking energy: -36.524 Base-Backbone interact. energy: -0.289 local terms energy: -61.629959 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -1.037 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -386.927531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.927531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.927531 (E_RNA) where: Base-Base interactions energy: -263.098 where: short stacking energy: -114.308 Base-Backbone interact. energy: -0.056 local terms energy: -123.772858 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -15.522 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: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -385.940646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.940646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.940646 (E_RNA) where: Base-Base interactions energy: -263.264 where: short stacking energy: -118.676 Base-Backbone interact. energy: -0.001 local terms energy: -122.675715 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -36.236 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: 250 Temperature: 1.000000 Total energy: -376.753732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.753732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.753732 (E_RNA) where: Base-Base interactions energy: -253.592 where: short stacking energy: -117.035 Base-Backbone interact. energy: -0.018 local terms energy: -123.144505 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -35.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -352.580690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.580690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.580690 (E_RNA) where: Base-Base interactions energy: -240.540 where: short stacking energy: -106.281 Base-Backbone interact. energy: -0.001 local terms energy: -112.040136 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -20.445 flat angles P-C4'-P energy: -14.365 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: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -368.609074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.609074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.609074 (E_RNA) where: Base-Base interactions energy: -250.635 where: short stacking energy: -114.421 Base-Backbone interact. energy: -0.513 local terms energy: -117.461536 where: bonds (distance) C4'-P energy: -19.430 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -26.041 flat angles P-C4'-P energy: -19.575 tors. eta vs tors. theta energy: -30.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -361.246660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.246660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.246660 (E_RNA) where: Base-Base interactions energy: -255.895 where: short stacking energy: -117.517 Base-Backbone interact. energy: -0.614 local terms energy: -104.738067 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -11.783 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -269.931089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.931089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.931089 (E_RNA) where: Base-Base interactions energy: -176.872 where: short stacking energy: -76.941 Base-Backbone interact. energy: -0.738 local terms energy: -92.321076 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -234.645940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.645940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.645940 (E_RNA) where: Base-Base interactions energy: -144.719 where: short stacking energy: -64.656 Base-Backbone interact. energy: 1.063 local terms energy: -90.990517 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -14.058 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: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -110.761893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.761893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.761893 (E_RNA) where: Base-Base interactions energy: -45.360 where: short stacking energy: -34.082 Base-Backbone interact. energy: -0.138 local terms energy: -65.263817 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -15.020 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -2.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -102.751575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.751575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.751575 (E_RNA) where: Base-Base interactions energy: -34.470 where: short stacking energy: -32.435 Base-Backbone interact. energy: 0.404 local terms energy: -68.685633 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -11.890 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -387.777761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.777761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.777761 (E_RNA) where: Base-Base interactions energy: -264.807 where: short stacking energy: -117.733 Base-Backbone interact. energy: -0.847 local terms energy: -122.123158 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -22.200 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -16.873 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: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -395.315730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.315730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.315730 (E_RNA) where: Base-Base interactions energy: -268.877 where: short stacking energy: -111.457 Base-Backbone interact. energy: -0.992 local terms energy: -125.446250 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -35.754 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: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -383.162551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.162551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.162551 (E_RNA) where: Base-Base interactions energy: -259.953 where: short stacking energy: -116.347 Base-Backbone interact. energy: -0.807 local terms energy: -122.402203 where: bonds (distance) C4'-P energy: -17.285 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -367.365740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.365740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.365740 (E_RNA) where: Base-Base interactions energy: -253.991 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.001 local terms energy: -113.373367 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -348.813469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.813469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.813469 (E_RNA) where: Base-Base interactions energy: -242.756 where: short stacking energy: -109.210 Base-Backbone interact. energy: -0.033 local terms energy: -106.023764 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -15.049 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: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -349.805539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.805539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.805539 (E_RNA) where: Base-Base interactions energy: -238.446 where: short stacking energy: -104.423 Base-Backbone interact. energy: -0.050 local terms energy: -111.309267 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -15.908 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -15.418 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: 7, replica: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -247.649891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.649891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.649891 (E_RNA) where: Base-Base interactions energy: -160.403 where: short stacking energy: -70.847 Base-Backbone interact. energy: -0.038 local terms energy: -87.208951 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -21.364 flat angles C4'-P-C4' energy: -19.693 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -18.498 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: 6 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -233.760855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.760855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.760855 (E_RNA) where: Base-Base interactions energy: -144.801 where: short stacking energy: -82.764 Base-Backbone interact. energy: -0.215 local terms energy: -88.745071 where: bonds (distance) C4'-P energy: -15.325 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -20.122 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: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -112.015957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.015957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.015957 (E_RNA) where: Base-Base interactions energy: -39.751 where: short stacking energy: -37.828 Base-Backbone interact. energy: -0.332 local terms energy: -71.933292 where: bonds (distance) C4'-P energy: -18.631 bonds (distance) P-C4' energy: -26.614 flat angles C4'-P-C4' energy: -21.623 flat angles P-C4'-P energy: -4.177 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -99.463561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.463561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.463561 (E_RNA) where: Base-Base interactions energy: -24.660 where: short stacking energy: -24.037 Base-Backbone interact. energy: -0.346 local terms energy: -74.457356 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -20.203 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: 3.713 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: 2 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -387.683969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.683969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.683969 (E_RNA) where: Base-Base interactions energy: -263.755 where: short stacking energy: -121.185 Base-Backbone interact. energy: -0.412 local terms energy: -123.517152 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -18.703 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: 2, replica: 1 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -379.435646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.435646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.435646 (E_RNA) where: Base-Base interactions energy: -261.785 where: short stacking energy: -104.272 Base-Backbone interact. energy: -0.384 local terms energy: -117.266301 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -29.803 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: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -373.139182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.139182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.139182 (E_RNA) where: Base-Base interactions energy: -245.866 where: short stacking energy: -109.310 Base-Backbone interact. energy: -2.783 local terms energy: -124.489636 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -17.251 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: 4, replica: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -367.798808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.798808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.798808 (E_RNA) where: Base-Base interactions energy: -249.501 where: short stacking energy: -108.685 Base-Backbone interact. energy: -0.007 local terms energy: -118.291041 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -15.857 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: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -360.467849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.467849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.467849 (E_RNA) where: Base-Base interactions energy: -259.927 where: short stacking energy: -116.791 Base-Backbone interact. energy: -0.003 local terms energy: -100.537983 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -20.229 flat angles C4'-P-C4' energy: -17.787 flat angles P-C4'-P energy: -11.231 tors. eta vs tors. theta energy: -31.498 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: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -349.938164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.938164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.938164 (E_RNA) where: Base-Base interactions energy: -239.924 where: short stacking energy: -106.690 Base-Backbone interact. energy: -0.384 local terms energy: -109.630345 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -16.711 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -32.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -267.268634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.268634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.268634 (E_RNA) where: Base-Base interactions energy: -169.344 where: short stacking energy: -83.726 Base-Backbone interact. energy: 2.079 local terms energy: -100.003639 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -13.646 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -223.432771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.432771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.432771 (E_RNA) where: Base-Base interactions energy: -143.821 where: short stacking energy: -71.870 Base-Backbone interact. energy: -0.214 local terms energy: -79.398011 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -12.205 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -19.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -106.289696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.289696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.289696 (E_RNA) where: Base-Base interactions energy: -25.631 where: short stacking energy: -22.623 Base-Backbone interact. energy: 0.203 local terms energy: -80.861837 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -18.941 flat angles C4'-P-C4' energy: -14.837 flat angles P-C4'-P energy: -19.667 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: 10, replica: 10 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -109.889858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.889858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.889858 (E_RNA) where: Base-Base interactions energy: -35.441 where: short stacking energy: -32.882 Base-Backbone interact. energy: -0.174 local terms energy: -74.274421 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -15.785 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: 0.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -388.554862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.554862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.554862 (E_RNA) where: Base-Base interactions energy: -265.304 where: short stacking energy: -117.888 Base-Backbone interact. energy: -0.722 local terms energy: -122.528597 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -22.439 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -38.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -386.089526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.089526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.089526 (E_RNA) where: Base-Base interactions energy: -265.325 where: short stacking energy: -120.666 Base-Backbone interact. energy: -0.002 local terms energy: -120.762422 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -38.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -384.531905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.531905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.531905 (E_RNA) where: Base-Base interactions energy: -257.498 where: short stacking energy: -121.019 Base-Backbone interact. energy: -0.027 local terms energy: -127.006302 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -377.771781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.771781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.771781 (E_RNA) where: Base-Base interactions energy: -264.486 where: short stacking energy: -118.345 Base-Backbone interact. energy: -0.447 local terms energy: -112.839115 where: bonds (distance) C4'-P energy: -17.881 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -34.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -361.048126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.048126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.048126 (E_RNA) where: Base-Base interactions energy: -242.049 where: short stacking energy: -111.259 Base-Backbone interact. energy: -0.134 local terms energy: -118.864962 where: bonds (distance) C4'-P energy: -16.678 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -22.667 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -343.913651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.913651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.913651 (E_RNA) where: Base-Base interactions energy: -238.423 where: short stacking energy: -102.215 Base-Backbone interact. energy: 0.445 local terms energy: -105.935217 where: bonds (distance) C4'-P energy: -13.289 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -255.295218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.295218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.295218 (E_RNA) where: Base-Base interactions energy: -152.694 where: short stacking energy: -79.889 Base-Backbone interact. energy: -0.199 local terms energy: -102.402354 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -15.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -220.388601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.388601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.388601 (E_RNA) where: Base-Base interactions energy: -147.932 where: short stacking energy: -57.486 Base-Backbone interact. energy: 0.801 local terms energy: -73.257454 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -17.756 flat angles C4'-P-C4' energy: -19.729 flat angles P-C4'-P energy: -10.973 tors. eta vs tors. theta energy: -10.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -126.302413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.302413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.302413 (E_RNA) where: Base-Base interactions energy: -49.963 where: short stacking energy: -33.232 Base-Backbone interact. energy: 0.838 local terms energy: -77.176778 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -98.293972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.293972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.293972 (E_RNA) where: Base-Base interactions energy: -24.485 where: short stacking energy: -24.485 Base-Backbone interact. energy: -0.347 local terms energy: -73.461534 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -15.402 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -12.182 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: 254 Temperature: 0.900000 Total energy: -395.361388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.361388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.361388 (E_RNA) where: Base-Base interactions energy: -271.356 where: short stacking energy: -127.791 Base-Backbone interact. energy: -0.196 local terms energy: -123.809346 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -388.426790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.426790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.426790 (E_RNA) where: Base-Base interactions energy: -266.821 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.618 local terms energy: -120.987471 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -388.884117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.884117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.884117 (E_RNA) where: Base-Base interactions energy: -260.965 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.131 local terms energy: -127.788015 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -39.108 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: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -362.691364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.691364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.691364 (E_RNA) where: Base-Base interactions energy: -244.158 where: short stacking energy: -117.568 Base-Backbone interact. energy: -0.581 local terms energy: -117.952486 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -35.392 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: 254 Temperature: 1.100000 Total energy: -347.847415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.847415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.847415 (E_RNA) where: Base-Base interactions energy: -235.829 where: short stacking energy: -104.612 Base-Backbone interact. energy: -0.022 local terms energy: -111.996475 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -15.717 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: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -358.640521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.640521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.640521 (E_RNA) where: Base-Base interactions energy: -239.691 where: short stacking energy: -96.527 Base-Backbone interact. energy: -0.002 local terms energy: -118.947575 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -33.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -221.938203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.938203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.938203 (E_RNA) where: Base-Base interactions energy: -127.847 where: short stacking energy: -62.226 Base-Backbone interact. energy: -0.624 local terms energy: -93.467461 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -10.493 tors. eta vs tors. theta energy: -17.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -232.002537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.002537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.002537 (E_RNA) where: Base-Base interactions energy: -148.468 where: short stacking energy: -65.860 Base-Backbone interact. energy: -0.196 local terms energy: -83.339260 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -8.934 tors. eta vs tors. theta energy: -11.481 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: 9 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -111.908836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.908836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.908836 (E_RNA) where: Base-Base interactions energy: -47.849 where: short stacking energy: -33.731 Base-Backbone interact. energy: 3.555 local terms energy: -67.615119 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: 0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -113.097033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.097033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.097033 (E_RNA) where: Base-Base interactions energy: -41.282 where: short stacking energy: -24.904 Base-Backbone interact. energy: -0.435 local terms energy: -71.380321 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -15.974 flat angles P-C4'-P energy: -8.374 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: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -394.951476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.951476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.951476 (E_RNA) where: Base-Base interactions energy: -266.223 where: short stacking energy: -122.967 Base-Backbone interact. energy: -0.514 local terms energy: -128.215035 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.561 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: 255 Temperature: 0.950000 Total energy: -390.641229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.641229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.641229 (E_RNA) where: Base-Base interactions energy: -266.991 where: short stacking energy: -121.615 Base-Backbone interact. energy: -0.611 local terms energy: -123.039015 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -26.243 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -370.907877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.907877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.907877 (E_RNA) where: Base-Base interactions energy: -258.266 where: short stacking energy: -108.305 Base-Backbone interact. energy: -0.642 local terms energy: -111.999361 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -35.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -363.488041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.488041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.488041 (E_RNA) where: Base-Base interactions energy: -242.836 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.683 local terms energy: -119.969466 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -32.470 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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -362.038140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.038140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.038140 (E_RNA) where: Base-Base interactions energy: -244.799 where: short stacking energy: -111.187 Base-Backbone interact. energy: -0.367 local terms energy: -116.871489 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -35.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -352.907970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.907970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.907970 (E_RNA) where: Base-Base interactions energy: -240.678 where: short stacking energy: -103.871 Base-Backbone interact. energy: -0.176 local terms energy: -112.053645 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -21.791 flat angles C4'-P-C4' energy: -18.198 flat angles P-C4'-P energy: -15.198 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -214.588891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.588891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.588891 (E_RNA) where: Base-Base interactions energy: -124.446 where: short stacking energy: -52.796 Base-Backbone interact. energy: -1.210 local terms energy: -88.933564 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -7.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -218.758866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.758866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.758866 (E_RNA) where: Base-Base interactions energy: -138.236 where: short stacking energy: -61.812 Base-Backbone interact. energy: -0.046 local terms energy: -80.476696 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -13.491 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -13.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -122.462002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.462002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.462002 (E_RNA) where: Base-Base interactions energy: -54.736 where: short stacking energy: -34.554 Base-Backbone interact. energy: -0.863 local terms energy: -66.863226 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -18.157 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -113.998156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.998156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.998156 (E_RNA) where: Base-Base interactions energy: -51.935 where: short stacking energy: -46.012 Base-Backbone interact. energy: -1.713 local terms energy: -60.349843 where: bonds (distance) C4'-P energy: -13.139 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -8.797 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: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -395.450100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.450100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.450100 (E_RNA) where: Base-Base interactions energy: -275.301 where: short stacking energy: -121.917 Base-Backbone interact. energy: 0.238 local terms energy: -120.387179 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -20.586 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -390.532323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.532323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.532323 (E_RNA) where: Base-Base interactions energy: -269.420 where: short stacking energy: -122.303 Base-Backbone interact. energy: -0.417 local terms energy: -120.695261 where: bonds (distance) C4'-P energy: -27.310 bonds (distance) P-C4' energy: -14.393 flat angles C4'-P-C4' energy: -23.487 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -35.444 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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -373.210996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.210996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.210996 (E_RNA) where: Base-Base interactions energy: -260.047 where: short stacking energy: -111.057 Base-Backbone interact. energy: -0.499 local terms energy: -112.664917 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -12.892 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: 4, replica: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -366.589019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.589019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.589019 (E_RNA) where: Base-Base interactions energy: -248.135 where: short stacking energy: -114.075 Base-Backbone interact. energy: -2.899 local terms energy: -115.555033 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -16.552 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: 5, replica: 3 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -363.161593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.161593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.161593 (E_RNA) where: Base-Base interactions energy: -245.814 where: short stacking energy: -104.750 Base-Backbone interact. energy: -0.768 local terms energy: -116.579979 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -23.385 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -350.961830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.961830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.961830 (E_RNA) where: Base-Base interactions energy: -232.452 where: short stacking energy: -102.041 Base-Backbone interact. energy: 0.051 local terms energy: -118.560815 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -32.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -242.937847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.937847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.937847 (E_RNA) where: Base-Base interactions energy: -157.185 where: short stacking energy: -70.733 Base-Backbone interact. energy: 1.616 local terms energy: -87.368416 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -15.680 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -13.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -245.365136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.365136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.365136 (E_RNA) where: Base-Base interactions energy: -156.936 where: short stacking energy: -65.732 Base-Backbone interact. energy: 1.875 local terms energy: -90.303491 where: bonds (distance) C4'-P energy: -18.731 bonds (distance) P-C4' energy: -18.101 flat angles C4'-P-C4' energy: -19.517 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -19.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -108.777596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.777596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.777596 (E_RNA) where: Base-Base interactions energy: -37.488 where: short stacking energy: -29.067 Base-Backbone interact. energy: -1.331 local terms energy: -69.959224 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -8.669 tors. eta vs tors. theta energy: -2.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -113.461148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.461148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.461148 (E_RNA) where: Base-Base interactions energy: -47.732 where: short stacking energy: -37.933 Base-Backbone interact. energy: -0.495 local terms energy: -65.233714 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -19.117 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -3.243 tors. eta vs tors. theta energy: 0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -391.919344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.919344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.919344 (E_RNA) where: Base-Base interactions energy: -263.602 where: short stacking energy: -117.866 Base-Backbone interact. energy: -0.020 local terms energy: -128.297791 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -35.167 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: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -384.534168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.534168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.534168 (E_RNA) where: Base-Base interactions energy: -255.402 where: short stacking energy: -113.945 Base-Backbone interact. energy: -0.927 local terms energy: -128.205841 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -26.445 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -380.418614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.418614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.418614 (E_RNA) where: Base-Base interactions energy: -253.434 where: short stacking energy: -118.531 Base-Backbone interact. energy: -0.085 local terms energy: -126.899333 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -367.859265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.859265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.859265 (E_RNA) where: Base-Base interactions energy: -244.689 where: short stacking energy: -112.816 Base-Backbone interact. energy: -0.739 local terms energy: -122.431298 where: bonds (distance) C4'-P energy: -17.391 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -36.509 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -357.469814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.469814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.469814 (E_RNA) where: Base-Base interactions energy: -245.882 where: short stacking energy: -111.343 Base-Backbone interact. energy: 0.254 local terms energy: -111.841920 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -31.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -368.352899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.352899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.352899 (E_RNA) where: Base-Base interactions energy: -253.060 where: short stacking energy: -114.544 Base-Backbone interact. energy: 0.136 local terms energy: -115.429197 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -35.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -247.939688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.939688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.939688 (E_RNA) where: Base-Base interactions energy: -152.780 where: short stacking energy: -65.602 Base-Backbone interact. energy: 0.365 local terms energy: -95.524617 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -11.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -235.089117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.089117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.089117 (E_RNA) where: Base-Base interactions energy: -155.733 where: short stacking energy: -60.149 Base-Backbone interact. energy: -1.775 local terms energy: -77.580938 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -12.516 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -12.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -110.219239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.219239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.219239 (E_RNA) where: Base-Base interactions energy: -31.540 where: short stacking energy: -29.373 Base-Backbone interact. energy: 0.242 local terms energy: -78.921833 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: 4.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -106.235574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.235574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.235574 (E_RNA) where: Base-Base interactions energy: -50.613 where: short stacking energy: -34.975 Base-Backbone interact. energy: -0.189 local terms energy: -55.433204 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -1.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -397.630524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.630524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.630524 (E_RNA) where: Base-Base interactions energy: -266.760 where: short stacking energy: -123.766 Base-Backbone interact. energy: -0.050 local terms energy: -130.821153 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -39.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -388.022823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.022823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.022823 (E_RNA) where: Base-Base interactions energy: -262.640 where: short stacking energy: -121.919 Base-Backbone interact. energy: -0.005 local terms energy: -125.377554 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -37.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -374.251119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.251119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.251119 (E_RNA) where: Base-Base interactions energy: -256.896 where: short stacking energy: -117.549 Base-Backbone interact. energy: -0.470 local terms energy: -116.884769 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -14.367 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: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -370.321613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.321613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.321613 (E_RNA) where: Base-Base interactions energy: -253.133 where: short stacking energy: -118.058 Base-Backbone interact. energy: 1.109 local terms energy: -118.297823 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -12.422 flat angles C4'-P-C4' energy: -24.265 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -362.370977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.370977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.370977 (E_RNA) where: Base-Base interactions energy: -248.759 where: short stacking energy: -109.826 Base-Backbone interact. energy: -0.146 local terms energy: -113.466212 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -11.939 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -353.608495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.608495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.608495 (E_RNA) where: Base-Base interactions energy: -241.884 where: short stacking energy: -106.945 Base-Backbone interact. energy: -0.338 local terms energy: -111.386627 where: bonds (distance) C4'-P energy: -15.046 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: -34.656 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: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -223.251543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.251543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.251543 (E_RNA) where: Base-Base interactions energy: -134.527 where: short stacking energy: -63.086 Base-Backbone interact. energy: -0.144 local terms energy: -88.580313 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -262.042826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.042826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.042826 (E_RNA) where: Base-Base interactions energy: -165.843 where: short stacking energy: -65.851 Base-Backbone interact. energy: -0.131 local terms energy: -96.069237 where: bonds (distance) C4'-P energy: -17.076 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -10.844 flat angles P-C4'-P energy: -14.982 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: 9, replica: 9 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -169.953166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.953166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.953166 (E_RNA) where: Base-Base interactions energy: -94.589 where: short stacking energy: -49.133 Base-Backbone interact. energy: -0.201 local terms energy: -75.163373 where: bonds (distance) C4'-P energy: -13.100 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -6.490 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -121.332328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.332328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.332328 (E_RNA) where: Base-Base interactions energy: -65.390 where: short stacking energy: -42.189 Base-Backbone interact. energy: -0.140 local terms energy: -55.802378 where: bonds (distance) C4'-P energy: -12.604 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -6.176 tors. eta vs tors. theta energy: 1.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -390.950022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.950022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.950022 (E_RNA) where: Base-Base interactions energy: -269.131 where: short stacking energy: -123.218 Base-Backbone interact. energy: 0.371 local terms energy: -122.189762 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -38.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -390.891030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.891030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.891030 (E_RNA) where: Base-Base interactions energy: -263.793 where: short stacking energy: -120.470 Base-Backbone interact. energy: -0.006 local terms energy: -127.091964 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -26.686 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -381.811389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.811389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.811389 (E_RNA) where: Base-Base interactions energy: -262.060 where: short stacking energy: -118.484 Base-Backbone interact. energy: -0.287 local terms energy: -119.463901 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -35.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -366.728325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.728325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.728325 (E_RNA) where: Base-Base interactions energy: -247.729 where: short stacking energy: -117.567 Base-Backbone interact. energy: -0.056 local terms energy: -118.943668 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -33.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -357.924864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.924864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.924864 (E_RNA) where: Base-Base interactions energy: -254.243 where: short stacking energy: -115.708 Base-Backbone interact. energy: -0.663 local terms energy: -103.018176 where: bonds (distance) C4'-P energy: -9.786 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -15.003 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: 6, replica: 8 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -354.784382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.784382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.784382 (E_RNA) where: Base-Base interactions energy: -235.270 where: short stacking energy: -102.993 Base-Backbone interact. energy: -0.001 local terms energy: -119.513519 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -32.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -212.242822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.242822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.242822 (E_RNA) where: Base-Base interactions energy: -140.548 where: short stacking energy: -60.403 Base-Backbone interact. energy: -0.133 local terms energy: -71.561338 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -9.969 flat angles P-C4'-P energy: -15.211 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: 8, replica: 9 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -160.720599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.720599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.720599 (E_RNA) where: Base-Base interactions energy: -85.818 where: short stacking energy: -49.072 Base-Backbone interact. energy: 1.752 local terms energy: -76.655193 where: bonds (distance) C4'-P energy: -16.961 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -9.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -211.247793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.247793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.247793 (E_RNA) where: Base-Base interactions energy: -134.432 where: short stacking energy: -59.727 Base-Backbone interact. energy: -0.480 local terms energy: -76.335102 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -7.367 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: 10, replica: 10 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -119.170222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.170222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.170222 (E_RNA) where: Base-Base interactions energy: -47.123 where: short stacking energy: -43.245 Base-Backbone interact. energy: -0.174 local terms energy: -71.873242 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -9.332 flat angles P-C4'-P energy: -13.112 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: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -382.445252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.445252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.445252 (E_RNA) where: Base-Base interactions energy: -267.031 where: short stacking energy: -125.342 Base-Backbone interact. energy: -0.646 local terms energy: -114.767943 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -32.526 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: 260 Temperature: 0.950000 Total energy: -381.670244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.670244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.670244 (E_RNA) where: Base-Base interactions energy: -257.266 where: short stacking energy: -113.282 Base-Backbone interact. energy: -1.391 local terms energy: -123.012571 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -19.470 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: 3, replica: 7 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -382.867315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.867315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.867315 (E_RNA) where: Base-Base interactions energy: -249.782 where: short stacking energy: -120.256 Base-Backbone interact. energy: -0.031 local terms energy: -133.053771 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -379.559837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.559837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.559837 (E_RNA) where: Base-Base interactions energy: -256.533 where: short stacking energy: -114.531 Base-Backbone interact. energy: -0.021 local terms energy: -123.005710 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -372.905745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.905745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.905745 (E_RNA) where: Base-Base interactions energy: -256.237 where: short stacking energy: -117.769 Base-Backbone interact. energy: -0.027 local terms energy: -116.641673 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -13.702 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -17.603 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: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -326.268316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.268316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.268316 (E_RNA) where: Base-Base interactions energy: -221.346 where: short stacking energy: -88.042 Base-Backbone interact. energy: -0.043 local terms energy: -104.879331 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -29.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -244.062549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.062549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.062549 (E_RNA) where: Base-Base interactions energy: -154.154 where: short stacking energy: -75.367 Base-Backbone interact. energy: -1.095 local terms energy: -88.813626 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -19.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -200.661194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.661194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.661194 (E_RNA) where: Base-Base interactions energy: -115.862 where: short stacking energy: -60.080 Base-Backbone interact. energy: 0.408 local terms energy: -85.207872 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -13.981 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: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -245.365989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.365989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.365989 (E_RNA) where: Base-Base interactions energy: -159.697 where: short stacking energy: -69.312 Base-Backbone interact. energy: -1.559 local terms energy: -84.109877 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: -14.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -116.118345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.118345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.118345 (E_RNA) where: Base-Base interactions energy: -62.202 where: short stacking energy: -35.217 Base-Backbone interact. energy: -0.548 local terms energy: -53.368021 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -17.126 flat angles C4'-P-C4' energy: -9.788 flat angles P-C4'-P energy: -3.280 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -393.961305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.961305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.961305 (E_RNA) where: Base-Base interactions energy: -269.732 where: short stacking energy: -117.184 Base-Backbone interact. energy: -0.035 local terms energy: -124.194354 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -22.485 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -34.635 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: 261 Temperature: 0.950000 Total energy: -386.327125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.327125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.327125 (E_RNA) where: Base-Base interactions energy: -261.100 where: short stacking energy: -118.466 Base-Backbone interact. energy: -0.723 local terms energy: -124.503683 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -364.906025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.906025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.906025 (E_RNA) where: Base-Base interactions energy: -248.246 where: short stacking energy: -109.756 Base-Backbone interact. energy: -0.928 local terms energy: -115.731243 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -20.146 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -17.643 tors. eta vs tors. theta energy: -35.809 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: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -377.265147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.265147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.265147 (E_RNA) where: Base-Base interactions energy: -265.939 where: short stacking energy: -119.419 Base-Backbone interact. energy: -0.002 local terms energy: -111.324570 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -32.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -353.088231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.088231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.088231 (E_RNA) where: Base-Base interactions energy: -246.960 where: short stacking energy: -110.644 Base-Backbone interact. energy: -0.272 local terms energy: -105.856505 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -28.304 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: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -327.621125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.621125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.621125 (E_RNA) where: Base-Base interactions energy: -218.371 where: short stacking energy: -98.938 Base-Backbone interact. energy: 1.063 local terms energy: -110.313206 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -239.207165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.207165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.207165 (E_RNA) where: Base-Base interactions energy: -146.919 where: short stacking energy: -63.823 Base-Backbone interact. energy: -0.091 local terms energy: -92.197403 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -17.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -234.652153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.652153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.652153 (E_RNA) where: Base-Base interactions energy: -149.258 where: short stacking energy: -64.523 Base-Backbone interact. energy: -0.212 local terms energy: -85.182129 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -12.284 tors. eta vs tors. theta energy: -14.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -181.690872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.690872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.690872 (E_RNA) where: Base-Base interactions energy: -94.431 where: short stacking energy: -49.138 Base-Backbone interact. energy: -0.720 local terms energy: -86.539965 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -13.768 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -13.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -108.587573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.587573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.587573 (E_RNA) where: Base-Base interactions energy: -41.157 where: short stacking energy: -32.809 Base-Backbone interact. energy: -0.353 local terms energy: -67.077184 where: bonds (distance) C4'-P energy: -13.392 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -18.782 flat angles P-C4'-P energy: -12.843 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: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -393.932186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.932186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.932186 (E_RNA) where: Base-Base interactions energy: -265.056 where: short stacking energy: -124.981 Base-Backbone interact. energy: -0.703 local terms energy: -128.172758 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.463 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: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -393.011798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.011798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.011798 (E_RNA) where: Base-Base interactions energy: -265.808 where: short stacking energy: -118.446 Base-Backbone interact. energy: -0.845 local terms energy: -126.358762 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -22.076 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -377.532322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.532322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.532322 (E_RNA) where: Base-Base interactions energy: -250.420 where: short stacking energy: -115.476 Base-Backbone interact. energy: -0.148 local terms energy: -126.964786 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -18.644 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -362.773056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.773056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.773056 (E_RNA) where: Base-Base interactions energy: -240.615 where: short stacking energy: -108.484 Base-Backbone interact. energy: -0.136 local terms energy: -122.022266 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -326.382944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.382944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.382944 (E_RNA) where: Base-Base interactions energy: -214.733 where: short stacking energy: -103.500 Base-Backbone interact. energy: -0.139 local terms energy: -111.511251 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -32.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -352.425704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.425704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.425704 (E_RNA) where: Base-Base interactions energy: -237.499 where: short stacking energy: -103.754 Base-Backbone interact. energy: -0.009 local terms energy: -114.917585 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -15.118 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -251.577019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.577019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.577019 (E_RNA) where: Base-Base interactions energy: -159.169 where: short stacking energy: -70.020 Base-Backbone interact. energy: -0.067 local terms energy: -92.341081 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -21.013 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -233.347572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.347572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.347572 (E_RNA) where: Base-Base interactions energy: -152.633 where: short stacking energy: -71.054 Base-Backbone interact. energy: -0.299 local terms energy: -80.415260 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -18.251 flat angles C4'-P-C4' energy: -15.943 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -13.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -110.695768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.695768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.695768 (E_RNA) where: Base-Base interactions energy: -42.664 where: short stacking energy: -42.516 Base-Backbone interact. energy: -0.217 local terms energy: -67.815054 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -7.794 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -147.429282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.429282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.429282 (E_RNA) where: Base-Base interactions energy: -74.845 where: short stacking energy: -40.336 Base-Backbone interact. energy: 0.267 local terms energy: -72.851049 where: bonds (distance) C4'-P energy: -19.082 bonds (distance) P-C4' energy: -14.776 flat angles C4'-P-C4' energy: -21.055 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -4.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -387.813913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.813913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.813913 (E_RNA) where: Base-Base interactions energy: -263.213 where: short stacking energy: -118.254 Base-Backbone interact. energy: -0.060 local terms energy: -124.540644 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -382.931263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.931263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.931263 (E_RNA) where: Base-Base interactions energy: -259.240 where: short stacking energy: -123.591 Base-Backbone interact. energy: -0.002 local terms energy: -123.689824 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -388.774343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.774343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.774343 (E_RNA) where: Base-Base interactions energy: -261.037 where: short stacking energy: -117.972 Base-Backbone interact. energy: -0.878 local terms energy: -126.859064 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -366.375043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.375043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.375043 (E_RNA) where: Base-Base interactions energy: -256.583 where: short stacking energy: -108.794 Base-Backbone interact. energy: -0.004 local terms energy: -109.787690 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -30.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -350.978818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.978818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.978818 (E_RNA) where: Base-Base interactions energy: -236.168 where: short stacking energy: -94.257 Base-Backbone interact. energy: -0.011 local terms energy: -114.799604 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -23.429 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -353.063209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.063209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.063209 (E_RNA) where: Base-Base interactions energy: -239.861 where: short stacking energy: -111.874 Base-Backbone interact. energy: -0.300 local terms energy: -112.902407 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -15.630 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -35.678 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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -234.484914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.484914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.484914 (E_RNA) where: Base-Base interactions energy: -147.931 where: short stacking energy: -74.594 Base-Backbone interact. energy: -1.959 local terms energy: -84.595400 where: bonds (distance) C4'-P energy: -18.755 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -15.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -214.728399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.728399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.728399 (E_RNA) where: Base-Base interactions energy: -130.340 where: short stacking energy: -53.753 Base-Backbone interact. energy: -0.990 local terms energy: -83.398155 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -14.058 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -109.920931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.920931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.920931 (E_RNA) where: Base-Base interactions energy: -33.754 where: short stacking energy: -33.754 Base-Backbone interact. energy: -0.096 local terms energy: -76.070876 where: bonds (distance) C4'-P energy: -18.069 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -135.891748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.891748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.891748 (E_RNA) where: Base-Base interactions energy: -58.756 where: short stacking energy: -25.851 Base-Backbone interact. energy: -1.922 local terms energy: -75.213812 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -19.578 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: 1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -395.284185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.284185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.284185 (E_RNA) where: Base-Base interactions energy: -274.877 where: short stacking energy: -113.672 Base-Backbone interact. energy: -0.463 local terms energy: -119.943751 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -12.922 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: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -399.825798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.825798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.825798 (E_RNA) where: Base-Base interactions energy: -265.719 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.604 local terms energy: -133.502345 where: bonds (distance) C4'-P energy: -25.403 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -26.497 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -384.412852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.412852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.412852 (E_RNA) where: Base-Base interactions energy: -259.259 where: short stacking energy: -111.350 Base-Backbone interact. energy: -0.716 local terms energy: -124.437118 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -21.365 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -36.655 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -355.620580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.620580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.620580 (E_RNA) where: Base-Base interactions energy: -244.957 where: short stacking energy: -106.086 Base-Backbone interact. energy: -0.111 local terms energy: -110.553223 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -31.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -360.284998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.284998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.284998 (E_RNA) where: Base-Base interactions energy: -252.991 where: short stacking energy: -110.242 Base-Backbone interact. energy: -0.193 local terms energy: -107.101406 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -34.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -343.462978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.462978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.462978 (E_RNA) where: Base-Base interactions energy: -236.006 where: short stacking energy: -104.176 Base-Backbone interact. energy: -0.478 local terms energy: -106.978974 where: bonds (distance) C4'-P energy: -13.675 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -241.225628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.225628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.225628 (E_RNA) where: Base-Base interactions energy: -155.694 where: short stacking energy: -80.900 Base-Backbone interact. energy: 0.397 local terms energy: -85.928049 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -13.693 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -16.180 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: 8, replica: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -236.689630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.689630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.689630 (E_RNA) where: Base-Base interactions energy: -150.013 where: short stacking energy: -67.681 Base-Backbone interact. energy: 0.156 local terms energy: -86.832977 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -7.861 tors. eta vs tors. theta energy: -14.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -120.222795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.222795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.222795 (E_RNA) where: Base-Base interactions energy: -50.643 where: short stacking energy: -37.520 Base-Backbone interact. energy: -1.056 local terms energy: -68.524257 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -8.643 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: 10 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -112.292327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.292327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.292327 (E_RNA) where: Base-Base interactions energy: -52.940 where: short stacking energy: -43.127 Base-Backbone interact. energy: 2.237 local terms energy: -61.588647 where: bonds (distance) C4'-P energy: -17.961 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -10.218 flat angles P-C4'-P energy: -6.461 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: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -388.237837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.237837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.237837 (E_RNA) where: Base-Base interactions energy: -261.103 where: short stacking energy: -109.580 Base-Backbone interact. energy: -0.196 local terms energy: -126.938624 where: bonds (distance) C4'-P energy: -24.197 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -33.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -386.391722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.391722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.391722 (E_RNA) where: Base-Base interactions energy: -261.786 where: short stacking energy: -118.431 Base-Backbone interact. energy: -0.005 local terms energy: -124.600642 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -22.491 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: 265 Temperature: 1.000000 Total energy: -383.118439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.118439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.118439 (E_RNA) where: Base-Base interactions energy: -256.390 where: short stacking energy: -115.848 Base-Backbone interact. energy: -0.159 local terms energy: -126.569650 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -34.001 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -362.338820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.338820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.338820 (E_RNA) where: Base-Base interactions energy: -247.994 where: short stacking energy: -107.535 Base-Backbone interact. energy: -0.816 local terms energy: -113.528695 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -16.559 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -371.755497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.755497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.755497 (E_RNA) where: Base-Base interactions energy: -249.504 where: short stacking energy: -111.559 Base-Backbone interact. energy: -0.407 local terms energy: -121.844145 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -33.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -350.006467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.006467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.006467 (E_RNA) where: Base-Base interactions energy: -243.898 where: short stacking energy: -104.011 Base-Backbone interact. energy: -0.397 local terms energy: -105.711115 where: bonds (distance) C4'-P energy: -16.906 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -33.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -223.274330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.274330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.274330 (E_RNA) where: Base-Base interactions energy: -135.198 where: short stacking energy: -66.828 Base-Backbone interact. energy: -0.359 local terms energy: -87.717983 where: bonds (distance) C4'-P energy: -18.614 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -14.354 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: 265 Temperature: 1.250000 Total energy: -233.522602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.522602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.522602 (E_RNA) where: Base-Base interactions energy: -140.012 where: short stacking energy: -63.647 Base-Backbone interact. energy: -1.879 local terms energy: -91.631746 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -18.161 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -14.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -118.757349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.757349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.757349 (E_RNA) where: Base-Base interactions energy: -50.608 where: short stacking energy: -41.178 Base-Backbone interact. energy: 1.053 local terms energy: -69.202543 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -3.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -104.768803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.768803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.768803 (E_RNA) where: Base-Base interactions energy: -50.265 where: short stacking energy: -41.075 Base-Backbone interact. energy: -0.350 local terms energy: -54.153436 where: bonds (distance) C4'-P energy: -12.629 bonds (distance) P-C4' energy: -16.365 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -6.554 tors. eta vs tors. theta energy: -1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -390.422472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.422472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.422472 (E_RNA) where: Base-Base interactions energy: -266.573 where: short stacking energy: -114.711 Base-Backbone interact. energy: -0.400 local terms energy: -123.449642 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -16.107 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: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -389.975904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.975904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.975904 (E_RNA) where: Base-Base interactions energy: -266.323 where: short stacking energy: -122.358 Base-Backbone interact. energy: -3.939 local terms energy: -119.714039 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -19.965 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -375.845622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.845622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.845622 (E_RNA) where: Base-Base interactions energy: -257.802 where: short stacking energy: -111.370 Base-Backbone interact. energy: -0.156 local terms energy: -117.887399 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -19.900 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -375.320583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.320583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.320583 (E_RNA) where: Base-Base interactions energy: -254.256 where: short stacking energy: -114.182 Base-Backbone interact. energy: -0.008 local terms energy: -121.056499 where: bonds (distance) C4'-P energy: -20.341 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -376.491201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.491201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.491201 (E_RNA) where: Base-Base interactions energy: -255.268 where: short stacking energy: -108.045 Base-Backbone interact. energy: -0.288 local terms energy: -120.935322 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -35.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -356.973012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.973012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.973012 (E_RNA) where: Base-Base interactions energy: -247.454 where: short stacking energy: -104.857 Base-Backbone interact. energy: -0.643 local terms energy: -108.876185 where: bonds (distance) C4'-P energy: -18.152 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -22.367 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -32.057 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -239.298628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.298628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.298628 (E_RNA) where: Base-Base interactions energy: -151.486 where: short stacking energy: -74.131 Base-Backbone interact. energy: -1.271 local terms energy: -86.541933 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -13.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -254.901613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.901613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.901613 (E_RNA) where: Base-Base interactions energy: -170.466 where: short stacking energy: -65.883 Base-Backbone interact. energy: -0.189 local terms energy: -84.246496 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -15.761 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -13.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -120.437011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.437011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.437011 (E_RNA) where: Base-Base interactions energy: -44.714 where: short stacking energy: -36.415 Base-Backbone interact. energy: -0.319 local terms energy: -75.404202 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -120.586319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.586319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.586319 (E_RNA) where: Base-Base interactions energy: -56.806 where: short stacking energy: -46.028 Base-Backbone interact. energy: 0.547 local terms energy: -64.328166 where: bonds (distance) C4'-P energy: -13.168 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -7.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -390.259721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.259721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.259721 (E_RNA) where: Base-Base interactions energy: -262.290 where: short stacking energy: -117.333 Base-Backbone interact. energy: -1.185 local terms energy: -126.784461 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -38.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -387.970374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.970374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.970374 (E_RNA) where: Base-Base interactions energy: -261.405 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.454 local terms energy: -126.111178 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -13.649 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -380.930998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.930998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.930998 (E_RNA) where: Base-Base interactions energy: -260.144 where: short stacking energy: -116.149 Base-Backbone interact. energy: -0.123 local terms energy: -120.664080 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -21.125 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -371.184798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.184798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.184798 (E_RNA) where: Base-Base interactions energy: -252.554 where: short stacking energy: -112.521 Base-Backbone interact. energy: -0.319 local terms energy: -118.311811 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -34.646 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: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -360.554609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.554609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.554609 (E_RNA) where: Base-Base interactions energy: -247.262 where: short stacking energy: -104.515 Base-Backbone interact. energy: -0.167 local terms energy: -113.125430 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -22.346 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -30.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -355.402054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.402054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.402054 (E_RNA) where: Base-Base interactions energy: -244.078 where: short stacking energy: -109.270 Base-Backbone interact. energy: -0.715 local terms energy: -110.609414 where: bonds (distance) C4'-P energy: -11.317 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -238.674957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.674957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.674957 (E_RNA) where: Base-Base interactions energy: -154.439 where: short stacking energy: -61.012 Base-Backbone interact. energy: -0.683 local terms energy: -83.553199 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -21.608 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -262.482109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.482109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.482109 (E_RNA) where: Base-Base interactions energy: -172.870 where: short stacking energy: -81.998 Base-Backbone interact. energy: -0.637 local terms energy: -88.975286 where: bonds (distance) C4'-P energy: -13.963 bonds (distance) P-C4' energy: -19.224 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -20.873 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: 267 Temperature: 1.300000 Total energy: -112.388026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.388026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.388026 (E_RNA) where: Base-Base interactions energy: -49.308 where: short stacking energy: -47.236 Base-Backbone interact. energy: 1.338 local terms energy: -64.417838 where: bonds (distance) C4'-P energy: -14.710 bonds (distance) P-C4' energy: -16.590 flat angles C4'-P-C4' energy: -17.916 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -2.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -106.934449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.934449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.934449 (E_RNA) where: Base-Base interactions energy: -41.528 where: short stacking energy: -29.745 Base-Backbone interact. energy: -0.136 local terms energy: -65.271137 where: bonds (distance) C4'-P energy: -14.490 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -3.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -379.868637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.868637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.868637 (E_RNA) where: Base-Base interactions energy: -259.107 where: short stacking energy: -114.682 Base-Backbone interact. energy: -0.079 local terms energy: -120.681971 where: bonds (distance) C4'-P energy: -24.865 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -12.831 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: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -380.488926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.488926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.488926 (E_RNA) where: Base-Base interactions energy: -262.317 where: short stacking energy: -112.358 Base-Backbone interact. energy: 1.260 local terms energy: -119.431996 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -19.109 tors. eta vs tors. theta energy: -31.717 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: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -387.005721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.005721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.005721 (E_RNA) where: Base-Base interactions energy: -265.984 where: short stacking energy: -120.050 Base-Backbone interact. energy: 0.655 local terms energy: -121.677295 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -13.333 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -357.855839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.855839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.855839 (E_RNA) where: Base-Base interactions energy: -239.820 where: short stacking energy: -99.707 Base-Backbone interact. energy: -0.182 local terms energy: -117.853781 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -29.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -367.079673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.079673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.079673 (E_RNA) where: Base-Base interactions energy: -243.491 where: short stacking energy: -105.240 Base-Backbone interact. energy: -0.651 local terms energy: -122.936973 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -343.671250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.671250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.671250 (E_RNA) where: Base-Base interactions energy: -229.989 where: short stacking energy: -98.221 Base-Backbone interact. energy: -0.007 local terms energy: -113.676078 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -34.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -289.472301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.472301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.472301 (E_RNA) where: Base-Base interactions energy: -199.388 where: short stacking energy: -84.193 Base-Backbone interact. energy: -0.006 local terms energy: -90.078495 where: bonds (distance) C4'-P energy: -14.912 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -15.441 tors. eta vs tors. theta energy: -21.101 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: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -231.114706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.114706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.114706 (E_RNA) where: Base-Base interactions energy: -146.749 where: short stacking energy: -66.597 Base-Backbone interact. energy: -0.315 local terms energy: -84.050206 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -11.115 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -143.817772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.817772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.817772 (E_RNA) where: Base-Base interactions energy: -69.240 where: short stacking energy: -26.059 Base-Backbone interact. energy: -2.212 local terms energy: -72.365437 where: bonds (distance) C4'-P energy: -13.891 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -4.143 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -107.420676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.420676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.420676 (E_RNA) where: Base-Base interactions energy: -44.986 where: short stacking energy: -44.986 Base-Backbone interact. energy: -0.310 local terms energy: -62.124667 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -12.385 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -7.401 tors. eta vs tors. theta energy: -5.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -392.035696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.035696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.035696 (E_RNA) where: Base-Base interactions energy: -269.867 where: short stacking energy: -125.629 Base-Backbone interact. energy: -0.011 local terms energy: -122.158017 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -375.390356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.390356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.390356 (E_RNA) where: Base-Base interactions energy: -252.159 where: short stacking energy: -113.941 Base-Backbone interact. energy: -0.077 local terms energy: -123.154227 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -14.706 tors. eta vs tors. theta energy: -32.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -380.318606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.318606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.318606 (E_RNA) where: Base-Base interactions energy: -255.191 where: short stacking energy: -111.181 Base-Backbone interact. energy: -0.557 local terms energy: -124.570393 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -360.781049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.781049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.781049 (E_RNA) where: Base-Base interactions energy: -245.501 where: short stacking energy: -113.745 Base-Backbone interact. energy: -0.005 local terms energy: -115.274087 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -29.755 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: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -377.793393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.793393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.793393 (E_RNA) where: Base-Base interactions energy: -260.879 where: short stacking energy: -119.812 Base-Backbone interact. energy: -0.408 local terms energy: -116.506227 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -33.091 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: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -341.865752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.865752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.865752 (E_RNA) where: Base-Base interactions energy: -230.162 where: short stacking energy: -93.119 Base-Backbone interact. energy: -0.502 local terms energy: -111.202204 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -14.770 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: 7, replica: 6 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -281.594408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.594408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.594408 (E_RNA) where: Base-Base interactions energy: -187.812 where: short stacking energy: -79.060 Base-Backbone interact. energy: -0.293 local terms energy: -93.488960 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -24.359 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: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -221.936713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.936713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.936713 (E_RNA) where: Base-Base interactions energy: -143.649 where: short stacking energy: -56.375 Base-Backbone interact. energy: -1.496 local terms energy: -76.791164 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -17.986 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -11.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -132.626623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.626623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.626623 (E_RNA) where: Base-Base interactions energy: -63.153 where: short stacking energy: -33.681 Base-Backbone interact. energy: 0.514 local terms energy: -69.987803 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -9.629 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: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -96.388399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.388399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.388399 (E_RNA) where: Base-Base interactions energy: -41.045 where: short stacking energy: -40.313 Base-Backbone interact. energy: 0.067 local terms energy: -55.410194 where: bonds (distance) C4'-P energy: -14.435 bonds (distance) P-C4' energy: -16.671 flat angles C4'-P-C4' energy: -16.098 flat angles P-C4'-P energy: -10.552 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: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -393.363414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.363414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.363414 (E_RNA) where: Base-Base interactions energy: -269.387 where: short stacking energy: -126.436 Base-Backbone interact. energy: -0.818 local terms energy: -123.157955 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -36.701 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: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -384.180639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.180639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.180639 (E_RNA) where: Base-Base interactions energy: -255.657 where: short stacking energy: -111.816 Base-Backbone interact. energy: -0.297 local terms energy: -128.226565 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -19.142 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: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -373.154761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.154761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.154761 (E_RNA) where: Base-Base interactions energy: -252.131 where: short stacking energy: -113.472 Base-Backbone interact. energy: -0.112 local terms energy: -120.912392 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -35.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -372.328017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.328017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.328017 (E_RNA) where: Base-Base interactions energy: -252.197 where: short stacking energy: -113.381 Base-Backbone interact. energy: -0.587 local terms energy: -119.543956 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -24.224 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -33.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -365.205544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.205544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.205544 (E_RNA) where: Base-Base interactions energy: -247.571 where: short stacking energy: -107.154 Base-Backbone interact. energy: -0.007 local terms energy: -117.627616 where: bonds (distance) C4'-P energy: -19.117 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -29.718 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: 270 Temperature: 1.150000 Total energy: -352.510240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.510240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.510240 (E_RNA) where: Base-Base interactions energy: -238.494 where: short stacking energy: -101.244 Base-Backbone interact. energy: 0.546 local terms energy: -114.562764 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -16.028 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -229.062522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.062522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.062522 (E_RNA) where: Base-Base interactions energy: -137.632 where: short stacking energy: -60.454 Base-Backbone interact. energy: -0.278 local terms energy: -91.152492 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -20.205 flat angles P-C4'-P energy: -16.832 tors. eta vs tors. theta energy: -7.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -207.764140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.764140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.764140 (E_RNA) where: Base-Base interactions energy: -131.664 where: short stacking energy: -57.369 Base-Backbone interact. energy: -0.249 local terms energy: -75.850419 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -12.972 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -12.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -157.859445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.859445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.859445 (E_RNA) where: Base-Base interactions energy: -90.931 where: short stacking energy: -45.552 Base-Backbone interact. energy: -0.993 local terms energy: -65.935657 where: bonds (distance) C4'-P energy: -14.821 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -18.637 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -3.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -139.037391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.037391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.037391 (E_RNA) where: Base-Base interactions energy: -68.199 where: short stacking energy: -39.033 Base-Backbone interact. energy: 1.997 local terms energy: -72.835082 where: bonds (distance) C4'-P energy: -16.097 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -8.054 tors. eta vs tors. theta energy: -0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -391.679601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.679601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.679601 (E_RNA) where: Base-Base interactions energy: -267.996 where: short stacking energy: -115.815 Base-Backbone interact. energy: -0.006 local terms energy: -123.677019 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -37.216 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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -386.102901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.102901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.102901 (E_RNA) where: Base-Base interactions energy: -262.886 where: short stacking energy: -115.136 Base-Backbone interact. energy: -1.010 local terms energy: -122.206381 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -379.108369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.108369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.108369 (E_RNA) where: Base-Base interactions energy: -264.654 where: short stacking energy: -118.096 Base-Backbone interact. energy: -0.006 local terms energy: -114.448545 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -13.857 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: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -366.424287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.424287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.424287 (E_RNA) where: Base-Base interactions energy: -251.556 where: short stacking energy: -106.654 Base-Backbone interact. energy: -0.035 local terms energy: -114.832954 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -11.931 tors. eta vs tors. theta energy: -34.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -359.336398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.336398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.336398 (E_RNA) where: Base-Base interactions energy: -250.857 where: short stacking energy: -113.532 Base-Backbone interact. energy: -0.016 local terms energy: -108.463146 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -11.283 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: 1 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -341.752034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.752034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.752034 (E_RNA) where: Base-Base interactions energy: -237.898 where: short stacking energy: -103.241 Base-Backbone interact. energy: -0.101 local terms energy: -103.752975 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -295.661051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.661051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.661051 (E_RNA) where: Base-Base interactions energy: -206.050 where: short stacking energy: -95.583 Base-Backbone interact. energy: -0.268 local terms energy: -89.343421 where: bonds (distance) C4'-P energy: -15.869 bonds (distance) P-C4' energy: -16.862 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -226.602760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.602760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.602760 (E_RNA) where: Base-Base interactions energy: -146.531 where: short stacking energy: -56.641 Base-Backbone interact. energy: -0.424 local terms energy: -79.647819 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -8.973 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: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -159.836621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.836621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.836621 (E_RNA) where: Base-Base interactions energy: -91.036 where: short stacking energy: -39.364 Base-Backbone interact. energy: -0.283 local terms energy: -68.518462 where: bonds (distance) C4'-P energy: -15.546 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: 0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -110.086618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.086618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.086618 (E_RNA) where: Base-Base interactions energy: -42.917 where: short stacking energy: -42.888 Base-Backbone interact. energy: 0.853 local terms energy: -68.022276 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -14.920 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -4.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -384.047500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.047500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.047500 (E_RNA) where: Base-Base interactions energy: -260.120 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.662 local terms energy: -123.265183 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -25.195 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -35.486 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: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -379.766596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.766596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.766596 (E_RNA) where: Base-Base interactions energy: -253.417 where: short stacking energy: -120.430 Base-Backbone interact. energy: 0.534 local terms energy: -126.884062 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -37.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -375.426471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.426471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.426471 (E_RNA) where: Base-Base interactions energy: -254.283 where: short stacking energy: -115.674 Base-Backbone interact. energy: -0.001 local terms energy: -121.142903 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -34.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -368.034370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.034370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.034370 (E_RNA) where: Base-Base interactions energy: -249.575 where: short stacking energy: -119.513 Base-Backbone interact. energy: -0.267 local terms energy: -118.192095 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -341.989053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.989053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.989053 (E_RNA) where: Base-Base interactions energy: -231.466 where: short stacking energy: -97.643 Base-Backbone interact. energy: -0.460 local terms energy: -110.063907 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -13.723 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -343.880010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.880010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.880010 (E_RNA) where: Base-Base interactions energy: -238.640 where: short stacking energy: -104.871 Base-Backbone interact. energy: -0.339 local terms energy: -104.900389 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -22.219 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -299.313890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.313890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.313890 (E_RNA) where: Base-Base interactions energy: -197.685 where: short stacking energy: -77.514 Base-Backbone interact. energy: -0.763 local terms energy: -100.865579 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -22.510 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -23.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -231.148111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.148111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.148111 (E_RNA) where: Base-Base interactions energy: -156.060 where: short stacking energy: -62.694 Base-Backbone interact. energy: -0.094 local terms energy: -74.994277 where: bonds (distance) C4'-P energy: -10.598 bonds (distance) P-C4' energy: -17.536 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -11.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -162.008878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.008878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.008878 (E_RNA) where: Base-Base interactions energy: -98.842 where: short stacking energy: -37.934 Base-Backbone interact. energy: -0.848 local terms energy: -62.318863 where: bonds (distance) C4'-P energy: -13.247 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -11.475 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: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -112.964709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.964709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.964709 (E_RNA) where: Base-Base interactions energy: -50.231 where: short stacking energy: -30.643 Base-Backbone interact. energy: -0.941 local terms energy: -61.793498 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -18.871 flat angles P-C4'-P energy: -4.904 tors. eta vs tors. theta energy: 2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -397.308602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.308602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.308602 (E_RNA) where: Base-Base interactions energy: -260.298 where: short stacking energy: -120.553 Base-Backbone interact. energy: -0.007 local terms energy: -137.002839 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -39.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -385.535204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.535204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.535204 (E_RNA) where: Base-Base interactions energy: -264.392 where: short stacking energy: -119.547 Base-Backbone interact. energy: -0.227 local terms energy: -120.916111 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -20.878 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: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -373.643525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.643525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.643525 (E_RNA) where: Base-Base interactions energy: -247.893 where: short stacking energy: -107.663 Base-Backbone interact. energy: -2.130 local terms energy: -123.620434 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -371.917494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.917494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.917494 (E_RNA) where: Base-Base interactions energy: -252.472 where: short stacking energy: -112.744 Base-Backbone interact. energy: -0.033 local terms energy: -119.412403 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -27.898 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -368.702597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.702597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.702597 (E_RNA) where: Base-Base interactions energy: -244.701 where: short stacking energy: -108.309 Base-Backbone interact. energy: -0.060 local terms energy: -123.942104 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -18.918 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: 6, replica: 7 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -346.643155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.643155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.643155 (E_RNA) where: Base-Base interactions energy: -237.697 where: short stacking energy: -102.320 Base-Backbone interact. energy: 0.376 local terms energy: -109.321662 where: bonds (distance) C4'-P energy: -18.904 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -28.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -280.240724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.240724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.240724 (E_RNA) where: Base-Base interactions energy: -183.571 where: short stacking energy: -75.078 Base-Backbone interact. energy: -0.095 local terms energy: -96.574396 where: bonds (distance) C4'-P energy: -18.459 bonds (distance) P-C4' energy: -23.247 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -16.240 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: 5 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -258.342227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.342227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.342227 (E_RNA) where: Base-Base interactions energy: -171.052 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.292 local terms energy: -86.997800 where: bonds (distance) C4'-P energy: -21.645 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -13.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -121.192256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.192256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.192256 (E_RNA) where: Base-Base interactions energy: -65.939 where: short stacking energy: -38.277 Base-Backbone interact. energy: -0.578 local terms energy: -54.675325 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -19.380 flat angles C4'-P-C4' energy: -9.545 flat angles P-C4'-P energy: -10.647 tors. eta vs tors. theta energy: 1.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -110.806759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.806759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.806759 (E_RNA) where: Base-Base interactions energy: -39.911 where: short stacking energy: -36.002 Base-Backbone interact. energy: -0.178 local terms energy: -70.717489 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -10.129 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -6.058 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: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -394.643127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.643127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.643127 (E_RNA) where: Base-Base interactions energy: -265.804 where: short stacking energy: -119.390 Base-Backbone interact. energy: -0.280 local terms energy: -128.558655 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -391.006891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.006891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.006891 (E_RNA) where: Base-Base interactions energy: -266.686 where: short stacking energy: -119.606 Base-Backbone interact. energy: -0.508 local terms energy: -123.812144 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -37.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -364.736827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.736827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.736827 (E_RNA) where: Base-Base interactions energy: -254.858 where: short stacking energy: -114.311 Base-Backbone interact. energy: -0.204 local terms energy: -109.674842 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -33.782 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: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -372.998887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.998887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.998887 (E_RNA) where: Base-Base interactions energy: -255.742 where: short stacking energy: -112.524 Base-Backbone interact. energy: 0.947 local terms energy: -118.203393 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -365.178599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.178599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.178599 (E_RNA) where: Base-Base interactions energy: -245.458 where: short stacking energy: -109.356 Base-Backbone interact. energy: -0.536 local terms energy: -119.185071 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -333.771900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.771900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.771900 (E_RNA) where: Base-Base interactions energy: -228.489 where: short stacking energy: -97.039 Base-Backbone interact. energy: -0.752 local terms energy: -104.530935 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -29.262 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -300.399842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.399842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.399842 (E_RNA) where: Base-Base interactions energy: -206.185 where: short stacking energy: -95.346 Base-Backbone interact. energy: -0.391 local terms energy: -93.824076 where: bonds (distance) C4'-P energy: -10.666 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -11.880 tors. eta vs tors. theta energy: -27.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -272.290020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.290020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.290020 (E_RNA) where: Base-Base interactions energy: -174.147 where: short stacking energy: -81.201 Base-Backbone interact. energy: -1.272 local terms energy: -96.871199 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -20.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -115.356946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.356946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.356946 (E_RNA) where: Base-Base interactions energy: -34.709 where: short stacking energy: -33.977 Base-Backbone interact. energy: 0.359 local terms energy: -81.007658 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -26.419 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -110.871955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.871955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.871955 (E_RNA) where: Base-Base interactions energy: -39.874 where: short stacking energy: -33.986 Base-Backbone interact. energy: -0.383 local terms energy: -70.615036 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -17.706 flat angles P-C4'-P energy: -9.704 tors. eta vs tors. theta energy: -0.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -378.449193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.449193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.449193 (E_RNA) where: Base-Base interactions energy: -249.341 where: short stacking energy: -106.515 Base-Backbone interact. energy: -0.361 local terms energy: -128.747256 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -389.688433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.688433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.688433 (E_RNA) where: Base-Base interactions energy: -263.379 where: short stacking energy: -116.284 Base-Backbone interact. energy: -0.002 local terms energy: -126.306881 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -380.695143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.695143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.695143 (E_RNA) where: Base-Base interactions energy: -260.090 where: short stacking energy: -117.494 Base-Backbone interact. energy: -0.061 local terms energy: -120.544003 where: bonds (distance) C4'-P energy: -20.663 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -365.542508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.542508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.542508 (E_RNA) where: Base-Base interactions energy: -244.845 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.991 local terms energy: -119.706890 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -20.210 tors. eta vs tors. theta energy: -33.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -365.728031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.728031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.728031 (E_RNA) where: Base-Base interactions energy: -254.674 where: short stacking energy: -115.848 Base-Backbone interact. energy: -0.014 local terms energy: -111.039914 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -12.646 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: 6, replica: 7 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -353.777616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.777616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.777616 (E_RNA) where: Base-Base interactions energy: -236.158 where: short stacking energy: -107.655 Base-Backbone interact. energy: -0.254 local terms energy: -117.365214 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -33.414 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: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -275.814350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.814350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.814350 (E_RNA) where: Base-Base interactions energy: -182.585 where: short stacking energy: -85.266 Base-Backbone interact. energy: 0.124 local terms energy: -93.353177 where: bonds (distance) C4'-P energy: -15.636 bonds (distance) P-C4' energy: -19.251 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -21.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -106.810724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.810724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.810724 (E_RNA) where: Base-Base interactions energy: -36.570 where: short stacking energy: -32.697 Base-Backbone interact. energy: -0.771 local terms energy: -69.468755 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -3.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -208.165351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.165351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.165351 (E_RNA) where: Base-Base interactions energy: -127.963 where: short stacking energy: -61.378 Base-Backbone interact. energy: -0.219 local terms energy: -79.982878 where: bonds (distance) C4'-P energy: -15.990 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -14.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -105.881540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.881540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.881540 (E_RNA) where: Base-Base interactions energy: -39.962 where: short stacking energy: -21.894 Base-Backbone interact. energy: -0.347 local terms energy: -65.573059 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -8.684 tors. eta vs tors. theta energy: 2.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -397.484161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.484161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.484161 (E_RNA) where: Base-Base interactions energy: -262.763 where: short stacking energy: -123.380 Base-Backbone interact. energy: -0.169 local terms energy: -134.552270 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -25.523 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -388.156503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.156503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.156503 (E_RNA) where: Base-Base interactions energy: -263.541 where: short stacking energy: -120.240 Base-Backbone interact. energy: -0.065 local terms energy: -124.550970 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -37.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -375.393762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.393762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.393762 (E_RNA) where: Base-Base interactions energy: -244.367 where: short stacking energy: -115.952 Base-Backbone interact. energy: -0.260 local terms energy: -130.765984 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -25.241 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -38.291 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: 4, replica: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -354.874828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.874828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.874828 (E_RNA) where: Base-Base interactions energy: -235.467 where: short stacking energy: -117.072 Base-Backbone interact. energy: -0.077 local terms energy: -119.331019 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -18.866 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -354.323859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.323859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.323859 (E_RNA) where: Base-Base interactions energy: -232.840 where: short stacking energy: -102.522 Base-Backbone interact. energy: -0.191 local terms energy: -121.293005 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -339.578360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.578360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.578360 (E_RNA) where: Base-Base interactions energy: -232.057 where: short stacking energy: -103.876 Base-Backbone interact. energy: -0.148 local terms energy: -107.373314 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -27.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -308.307882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.307882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.307882 (E_RNA) where: Base-Base interactions energy: -211.033 where: short stacking energy: -84.619 Base-Backbone interact. energy: -0.487 local terms energy: -96.787187 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -17.450 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -133.132477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.132477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.132477 (E_RNA) where: Base-Base interactions energy: -55.629 where: short stacking energy: -40.988 Base-Backbone interact. energy: -0.366 local terms energy: -77.137031 where: bonds (distance) C4'-P energy: -19.142 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -4.573 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: 6 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -253.514205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.514205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.514205 (E_RNA) where: Base-Base interactions energy: -174.958 where: short stacking energy: -67.282 Base-Backbone interact. energy: -0.292 local terms energy: -78.263837 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -14.154 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: -13.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -112.528577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.528577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.528577 (E_RNA) where: Base-Base interactions energy: -53.078 where: short stacking energy: -41.235 Base-Backbone interact. energy: 0.714 local terms energy: -60.164634 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -5.091 tors. eta vs tors. theta energy: 8.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -395.675885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.675885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.675885 (E_RNA) where: Base-Base interactions energy: -263.812 where: short stacking energy: -117.388 Base-Backbone interact. energy: -0.022 local terms energy: -131.841559 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -29.134 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -39.190 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: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -385.456845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.456845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.456845 (E_RNA) where: Base-Base interactions energy: -264.452 where: short stacking energy: -116.695 Base-Backbone interact. energy: -0.001 local terms energy: -121.003362 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -19.722 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -381.463070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.463070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.463070 (E_RNA) where: Base-Base interactions energy: -266.595 where: short stacking energy: -119.247 Base-Backbone interact. energy: -0.005 local terms energy: -114.863203 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -13.021 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: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -381.638073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.638073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.638073 (E_RNA) where: Base-Base interactions energy: -259.003 where: short stacking energy: -102.268 Base-Backbone interact. energy: -0.299 local terms energy: -122.335954 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -16.694 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: 5, replica: 2 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -337.146843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.146843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.146843 (E_RNA) where: Base-Base interactions energy: -227.255 where: short stacking energy: -97.112 Base-Backbone interact. energy: 1.059 local terms energy: -110.950624 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -13.963 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: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -353.562759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.562759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.562759 (E_RNA) where: Base-Base interactions energy: -239.455 where: short stacking energy: -106.600 Base-Backbone interact. energy: -0.016 local terms energy: -114.091970 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -14.815 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: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -284.477702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.477702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.477702 (E_RNA) where: Base-Base interactions energy: -198.474 where: short stacking energy: -76.670 Base-Backbone interact. energy: -0.112 local terms energy: -85.891657 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -17.322 flat angles P-C4'-P energy: -6.855 tors. eta vs tors. theta energy: -18.869 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: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -264.048031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.048031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.048031 (E_RNA) where: Base-Base interactions energy: -182.427 where: short stacking energy: -72.562 Base-Backbone interact. energy: 2.107 local terms energy: -83.727864 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -17.140 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -9.261 tors. eta vs tors. theta energy: -17.969 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: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -118.997679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.997679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.997679 (E_RNA) where: Base-Base interactions energy: -47.999 where: short stacking energy: -37.814 Base-Backbone interact. energy: 0.098 local terms energy: -71.096436 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -12.210 flat angles P-C4'-P energy: -11.340 tors. eta vs tors. theta energy: -6.363 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: 9 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -113.419792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.419792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.419792 (E_RNA) where: Base-Base interactions energy: -51.739 where: short stacking energy: -38.874 Base-Backbone interact. energy: -0.361 local terms energy: -61.319346 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -11.650 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -3.952 tors. eta vs tors. theta energy: -4.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -392.075892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.075892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.075892 (E_RNA) where: Base-Base interactions energy: -258.375 where: short stacking energy: -108.389 Base-Backbone interact. energy: -0.241 local terms energy: -133.460240 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -386.563101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.563101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.563101 (E_RNA) where: Base-Base interactions energy: -261.050 where: short stacking energy: -122.433 Base-Backbone interact. energy: -0.021 local terms energy: -125.491963 where: bonds (distance) C4'-P energy: -17.078 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -37.921 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: 7 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -364.868936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.868936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.868936 (E_RNA) where: Base-Base interactions energy: -251.595 where: short stacking energy: -116.665 Base-Backbone interact. energy: -0.584 local terms energy: -112.690498 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -16.417 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -371.463536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.463536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.463536 (E_RNA) where: Base-Base interactions energy: -248.137 where: short stacking energy: -111.489 Base-Backbone interact. energy: -0.068 local terms energy: -123.258643 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -27.897 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -36.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -361.711797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.711797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.711797 (E_RNA) where: Base-Base interactions energy: -241.806 where: short stacking energy: -114.923 Base-Backbone interact. energy: -0.581 local terms energy: -119.324058 where: bonds (distance) C4'-P energy: -20.952 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -23.485 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -31.213 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: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -318.529430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.529430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.529430 (E_RNA) where: Base-Base interactions energy: -213.926 where: short stacking energy: -99.366 Base-Backbone interact. energy: -0.439 local terms energy: -104.165157 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -21.455 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -274.914205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.914205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.914205 (E_RNA) where: Base-Base interactions energy: -183.012 where: short stacking energy: -74.422 Base-Backbone interact. energy: -0.830 local terms energy: -91.072127 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -16.546 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: 278 Temperature: 1.250000 Total energy: -217.811500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.811500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.811500 (E_RNA) where: Base-Base interactions energy: -141.473 where: short stacking energy: -64.757 Base-Backbone interact. energy: -0.162 local terms energy: -76.176266 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -14.375 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -12.519 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: 278 Temperature: 1.300000 Total energy: -117.371102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.371102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.371102 (E_RNA) where: Base-Base interactions energy: -43.172 where: short stacking energy: -42.423 Base-Backbone interact. energy: -0.065 local terms energy: -74.133859 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -5.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -107.083761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.083761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.083761 (E_RNA) where: Base-Base interactions energy: -26.255 where: short stacking energy: -19.963 Base-Backbone interact. energy: -0.197 local terms energy: -80.631738 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -22.095 flat angles C4'-P-C4' energy: -19.561 flat angles P-C4'-P energy: -16.382 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: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -399.386409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.386409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.386409 (E_RNA) where: Base-Base interactions energy: -271.212 where: short stacking energy: -121.581 Base-Backbone interact. energy: -0.002 local terms energy: -128.172233 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -34.546 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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -391.206720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.206720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.206720 (E_RNA) where: Base-Base interactions energy: -264.508 where: short stacking energy: -123.583 Base-Backbone interact. energy: -0.057 local terms energy: -126.641747 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -384.468679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.468679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.468679 (E_RNA) where: Base-Base interactions energy: -263.938 where: short stacking energy: -108.878 Base-Backbone interact. energy: -0.001 local terms energy: -120.530004 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -380.660361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.660361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.660361 (E_RNA) where: Base-Base interactions energy: -263.248 where: short stacking energy: -120.595 Base-Backbone interact. energy: -0.002 local terms energy: -117.411034 where: bonds (distance) C4'-P energy: -13.432 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -369.532686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.532686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.532686 (E_RNA) where: Base-Base interactions energy: -247.242 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.005 local terms energy: -122.285718 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -35.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -329.415016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.415016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.415016 (E_RNA) where: Base-Base interactions energy: -224.591 where: short stacking energy: -97.959 Base-Backbone interact. energy: -0.151 local terms energy: -104.672705 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -24.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -258.491800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.491800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.491800 (E_RNA) where: Base-Base interactions energy: -173.572 where: short stacking energy: -81.858 Base-Backbone interact. energy: 2.648 local terms energy: -87.568407 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -17.159 flat angles P-C4'-P energy: -10.255 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: 8, replica: 6 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -215.216446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.216446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.216446 (E_RNA) where: Base-Base interactions energy: -124.962 where: short stacking energy: -54.383 Base-Backbone interact. energy: -0.821 local terms energy: -89.433390 where: bonds (distance) C4'-P energy: -18.125 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -8.633 tors. eta vs tors. theta energy: -11.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -111.605976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.605976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.605976 (E_RNA) where: Base-Base interactions energy: -29.123 where: short stacking energy: -28.701 Base-Backbone interact. energy: 1.213 local terms energy: -83.696516 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -104.433671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.433671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.433671 (E_RNA) where: Base-Base interactions energy: -37.033 where: short stacking energy: -33.745 Base-Backbone interact. energy: -0.156 local terms energy: -67.244680 where: bonds (distance) C4'-P energy: -15.577 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -9.479 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -397.161970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.161970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.161970 (E_RNA) where: Base-Base interactions energy: -266.940 where: short stacking energy: -122.643 Base-Backbone interact. energy: -0.244 local terms energy: -129.978090 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -398.392008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.392008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.392008 (E_RNA) where: Base-Base interactions energy: -267.124 where: short stacking energy: -118.336 Base-Backbone interact. energy: -0.044 local terms energy: -131.223448 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -27.465 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -382.188914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.188914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.188914 (E_RNA) where: Base-Base interactions energy: -256.937 where: short stacking energy: -112.514 Base-Backbone interact. energy: -0.001 local terms energy: -125.251092 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -16.506 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: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -376.364489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.364489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.364489 (E_RNA) where: Base-Base interactions energy: -246.779 where: short stacking energy: -108.664 Base-Backbone interact. energy: -0.157 local terms energy: -129.427700 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -326.244765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.244765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.244765 (E_RNA) where: Base-Base interactions energy: -212.100 where: short stacking energy: -99.007 Base-Backbone interact. energy: -0.176 local terms energy: -113.968558 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -34.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -352.478886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.478886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.478886 (E_RNA) where: Base-Base interactions energy: -237.839 where: short stacking energy: -104.518 Base-Backbone interact. energy: -0.005 local terms energy: -114.635205 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -248.356274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.356274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.356274 (E_RNA) where: Base-Base interactions energy: -157.365 where: short stacking energy: -70.288 Base-Backbone interact. energy: -0.191 local terms energy: -90.799805 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -21.785 flat angles C4'-P-C4' energy: -19.909 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -15.491 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: 280 Temperature: 1.250000 Total energy: -285.732446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.732446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.732446 (E_RNA) where: Base-Base interactions energy: -180.126 where: short stacking energy: -80.600 Base-Backbone interact. energy: -0.298 local terms energy: -105.308874 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -111.487354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.487354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.487354 (E_RNA) where: Base-Base interactions energy: -36.920 where: short stacking energy: -34.794 Base-Backbone interact. energy: -0.072 local terms energy: -74.495552 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: -7.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -107.158372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.158372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.158372 (E_RNA) where: Base-Base interactions energy: -40.384 where: short stacking energy: -31.078 Base-Backbone interact. energy: -0.174 local terms energy: -66.599930 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: 5.682 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: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -391.765727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.765727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.765727 (E_RNA) where: Base-Base interactions energy: -262.607 where: short stacking energy: -121.147 Base-Backbone interact. energy: -0.545 local terms energy: -128.613346 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -39.224 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: 1 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -381.900358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.900358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.900358 (E_RNA) where: Base-Base interactions energy: -256.757 where: short stacking energy: -109.437 Base-Backbone interact. energy: -0.471 local terms energy: -124.672939 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -17.045 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: 3, replica: 7 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -380.185794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.185794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.185794 (E_RNA) where: Base-Base interactions energy: -256.352 where: short stacking energy: -110.275 Base-Backbone interact. energy: -0.192 local terms energy: -123.641767 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -28.718 flat angles P-C4'-P energy: -15.025 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: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -373.265288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.265288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.265288 (E_RNA) where: Base-Base interactions energy: -256.936 where: short stacking energy: -123.621 Base-Backbone interact. energy: -0.128 local terms energy: -116.200761 where: bonds (distance) C4'-P energy: -12.083 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -35.640 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: 5, replica: 2 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -341.907889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.907889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.907889 (E_RNA) where: Base-Base interactions energy: -230.164 where: short stacking energy: -97.565 Base-Backbone interact. energy: -0.499 local terms energy: -111.245147 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -15.427 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -356.853257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.853257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.853257 (E_RNA) where: Base-Base interactions energy: -241.325 where: short stacking energy: -112.237 Base-Backbone interact. energy: 0.961 local terms energy: -116.488963 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -254.435894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.435894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.435894 (E_RNA) where: Base-Base interactions energy: -156.350 where: short stacking energy: -73.977 Base-Backbone interact. energy: -0.776 local terms energy: -97.309574 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -19.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -249.079920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.079920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.079920 (E_RNA) where: Base-Base interactions energy: -170.062 where: short stacking energy: -69.916 Base-Backbone interact. energy: -0.216 local terms energy: -78.802341 where: bonds (distance) C4'-P energy: -12.141 bonds (distance) P-C4' energy: -14.855 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -8.314 tors. eta vs tors. theta energy: -20.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -125.646278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.646278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.646278 (E_RNA) where: Base-Base interactions energy: -47.153 where: short stacking energy: -46.116 Base-Backbone interact. energy: -0.198 local terms energy: -78.294464 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -6.108 tors. eta vs tors. theta energy: -9.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -105.905170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.905170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.905170 (E_RNA) where: Base-Base interactions energy: -44.544 where: short stacking energy: -38.231 Base-Backbone interact. energy: -0.575 local terms energy: -60.785619 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: 5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -390.064061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.064061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.064061 (E_RNA) where: Base-Base interactions energy: -267.101 where: short stacking energy: -115.631 Base-Backbone interact. energy: -0.377 local terms energy: -122.586363 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -385.800211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.800211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.800211 (E_RNA) where: Base-Base interactions energy: -258.074 where: short stacking energy: -121.695 Base-Backbone interact. energy: -0.179 local terms energy: -127.547546 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -386.186473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.186473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.186473 (E_RNA) where: Base-Base interactions energy: -259.843 where: short stacking energy: -115.476 Base-Backbone interact. energy: -1.771 local terms energy: -124.573324 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -37.307 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: 7 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -367.998940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.998940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.998940 (E_RNA) where: Base-Base interactions energy: -245.581 where: short stacking energy: -109.985 Base-Backbone interact. energy: -0.190 local terms energy: -122.228053 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -20.484 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: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -322.878584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.878584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.878584 (E_RNA) where: Base-Base interactions energy: -212.994 where: short stacking energy: -100.111 Base-Backbone interact. energy: 0.285 local terms energy: -110.169240 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -330.605976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.605976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.605976 (E_RNA) where: Base-Base interactions energy: -219.096 where: short stacking energy: -97.615 Base-Backbone interact. energy: -0.192 local terms energy: -111.317478 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -10.031 tors. eta vs tors. theta energy: -33.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -243.261984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.261984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.261984 (E_RNA) where: Base-Base interactions energy: -150.670 where: short stacking energy: -74.211 Base-Backbone interact. energy: -0.038 local terms energy: -92.554269 where: bonds (distance) C4'-P energy: -18.442 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -10.178 tors. eta vs tors. theta energy: -16.721 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: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -282.375465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.375465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.375465 (E_RNA) where: Base-Base interactions energy: -183.332 where: short stacking energy: -79.635 Base-Backbone interact. energy: -0.320 local terms energy: -98.723552 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -21.716 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -21.254 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: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -124.458563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.458563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.458563 (E_RNA) where: Base-Base interactions energy: -49.702 where: short stacking energy: -43.485 Base-Backbone interact. energy: -0.095 local terms energy: -74.661644 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -15.347 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -6.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -104.497393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.497393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.497393 (E_RNA) where: Base-Base interactions energy: -30.593 where: short stacking energy: -26.590 Base-Backbone interact. energy: -0.375 local terms energy: -73.529949 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -21.556 flat angles P-C4'-P energy: -15.204 tors. eta vs tors. theta energy: 2.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -396.694098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.694098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.694098 (E_RNA) where: Base-Base interactions energy: -265.983 where: short stacking energy: -117.795 Base-Backbone interact. energy: -0.221 local terms energy: -130.490304 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -27.994 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -378.768263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.768263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.768263 (E_RNA) where: Base-Base interactions energy: -259.536 where: short stacking energy: -109.270 Base-Backbone interact. energy: -0.059 local terms energy: -119.173765 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -18.023 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: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -380.745216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.745216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.745216 (E_RNA) where: Base-Base interactions energy: -259.982 where: short stacking energy: -110.888 Base-Backbone interact. energy: -0.060 local terms energy: -120.703336 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -19.493 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -369.340824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.340824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.340824 (E_RNA) where: Base-Base interactions energy: -254.804 where: short stacking energy: -112.462 Base-Backbone interact. energy: -0.010 local terms energy: -114.527074 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -19.727 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -33.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -325.822636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.822636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.822636 (E_RNA) where: Base-Base interactions energy: -225.357 where: short stacking energy: -90.328 Base-Backbone interact. energy: -1.774 local terms energy: -98.691137 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -27.560 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: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -311.457507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.457507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.457507 (E_RNA) where: Base-Base interactions energy: -222.961 where: short stacking energy: -101.153 Base-Backbone interact. energy: -0.223 local terms energy: -88.272879 where: bonds (distance) C4'-P energy: -14.162 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -9.955 tors. eta vs tors. theta energy: -26.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -263.765705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.765705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.765705 (E_RNA) where: Base-Base interactions energy: -170.546 where: short stacking energy: -73.144 Base-Backbone interact. energy: -1.094 local terms energy: -92.125180 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -25.627 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: 5 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -259.411196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.411196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.411196 (E_RNA) where: Base-Base interactions energy: -176.006 where: short stacking energy: -67.211 Base-Backbone interact. energy: -0.070 local terms energy: -83.335451 where: bonds (distance) C4'-P energy: -17.499 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -19.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -108.577652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.577652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.577652 (E_RNA) where: Base-Base interactions energy: -35.059 where: short stacking energy: -31.824 Base-Backbone interact. energy: -1.142 local terms energy: -72.377103 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -16.057 flat angles C4'-P-C4' energy: -13.351 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -2.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -111.367670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.367670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.367670 (E_RNA) where: Base-Base interactions energy: -35.737 where: short stacking energy: -29.800 Base-Backbone interact. energy: 1.028 local terms energy: -76.658469 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -15.553 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: 2.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -391.808695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.808695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.808695 (E_RNA) where: Base-Base interactions energy: -261.349 where: short stacking energy: -115.957 Base-Backbone interact. energy: -0.291 local terms energy: -130.169099 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -393.109941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.109941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.109941 (E_RNA) where: Base-Base interactions energy: -269.663 where: short stacking energy: -120.486 Base-Backbone interact. energy: -0.149 local terms energy: -123.297622 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -37.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -374.302710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.302710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.302710 (E_RNA) where: Base-Base interactions energy: -248.524 where: short stacking energy: -115.322 Base-Backbone interact. energy: -0.038 local terms energy: -125.741063 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -369.553962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.553962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.553962 (E_RNA) where: Base-Base interactions energy: -247.629 where: short stacking energy: -100.694 Base-Backbone interact. energy: -0.234 local terms energy: -121.691829 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -33.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -341.382692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.382692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.382692 (E_RNA) where: Base-Base interactions energy: -224.722 where: short stacking energy: -92.014 Base-Backbone interact. energy: -1.638 local terms energy: -115.022190 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -28.703 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -315.505534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.505534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.505534 (E_RNA) where: Base-Base interactions energy: -214.957 where: short stacking energy: -90.185 Base-Backbone interact. energy: -0.345 local terms energy: -100.203178 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -19.958 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -23.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -230.746530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.746530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.746530 (E_RNA) where: Base-Base interactions energy: -143.995 where: short stacking energy: -62.735 Base-Backbone interact. energy: -0.160 local terms energy: -86.591132 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -15.407 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -11.730 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: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -227.891359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.891359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.891359 (E_RNA) where: Base-Base interactions energy: -144.373 where: short stacking energy: -59.511 Base-Backbone interact. energy: 1.587 local terms energy: -85.105388 where: bonds (distance) C4'-P energy: -22.145 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -16.948 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -11.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -123.023636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.023636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.023636 (E_RNA) where: Base-Base interactions energy: -59.186 where: short stacking energy: -28.714 Base-Backbone interact. energy: 1.505 local terms energy: -65.342689 where: bonds (distance) C4'-P energy: -18.148 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -20.508 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: 4.794 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: 10 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -113.633916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.633916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.633916 (E_RNA) where: Base-Base interactions energy: -39.573 where: short stacking energy: -36.137 Base-Backbone interact. energy: -0.957 local terms energy: -73.103671 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: 0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -389.121776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.121776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.121776 (E_RNA) where: Base-Base interactions energy: -265.661 where: short stacking energy: -114.213 Base-Backbone interact. energy: -0.007 local terms energy: -123.453571 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -33.558 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: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -377.867901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.867901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.867901 (E_RNA) where: Base-Base interactions energy: -256.086 where: short stacking energy: -111.644 Base-Backbone interact. energy: -0.043 local terms energy: -121.739730 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -26.944 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -373.631159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.631159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.631159 (E_RNA) where: Base-Base interactions energy: -253.734 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.913 local terms energy: -118.984523 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -377.385572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.385572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.385572 (E_RNA) where: Base-Base interactions energy: -262.221 where: short stacking energy: -116.608 Base-Backbone interact. energy: -0.321 local terms energy: -114.843484 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -20.329 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: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -359.962273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.962273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.962273 (E_RNA) where: Base-Base interactions energy: -248.482 where: short stacking energy: -106.274 Base-Backbone interact. energy: -0.101 local terms energy: -111.379255 where: bonds (distance) C4'-P energy: -17.965 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -32.168 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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -318.819555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.819555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.819555 (E_RNA) where: Base-Base interactions energy: -210.945 where: short stacking energy: -96.073 Base-Backbone interact. energy: -0.190 local terms energy: -107.684661 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -19.013 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -27.033 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -223.642132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.642132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.642132 (E_RNA) where: Base-Base interactions energy: -137.311 where: short stacking energy: -65.432 Base-Backbone interact. energy: -0.220 local terms energy: -86.111302 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -7.484 tors. eta vs tors. theta energy: -12.194 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: 285 Temperature: 1.250000 Total energy: -214.318499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.318499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.318499 (E_RNA) where: Base-Base interactions energy: -134.325 where: short stacking energy: -53.317 Base-Backbone interact. energy: -0.387 local terms energy: -79.606723 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -17.896 flat angles C4'-P-C4' energy: -20.208 flat angles P-C4'-P energy: -9.656 tors. eta vs tors. theta energy: -10.639 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: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -114.986118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.986118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.986118 (E_RNA) where: Base-Base interactions energy: -55.628 where: short stacking energy: -33.197 Base-Backbone interact. energy: -0.082 local terms energy: -59.275953 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -13.505 flat angles P-C4'-P energy: -4.231 tors. eta vs tors. theta energy: 2.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -101.791588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.791588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.791588 (E_RNA) where: Base-Base interactions energy: -36.218 where: short stacking energy: -16.091 Base-Backbone interact. energy: -0.425 local terms energy: -65.148464 where: bonds (distance) C4'-P energy: -7.570 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: 2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -386.506474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.506474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.506474 (E_RNA) where: Base-Base interactions energy: -270.153 where: short stacking energy: -116.585 Base-Backbone interact. energy: -0.010 local terms energy: -116.343890 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -22.495 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -381.554235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.554235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.554235 (E_RNA) where: Base-Base interactions energy: -250.223 where: short stacking energy: -118.504 Base-Backbone interact. energy: -0.643 local terms energy: -130.687703 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -20.301 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: 3, replica: 1 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -374.633404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.633404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.633404 (E_RNA) where: Base-Base interactions energy: -251.943 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.107 local terms energy: -122.584178 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -14.685 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: 4 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -376.369365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.369365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.369365 (E_RNA) where: Base-Base interactions energy: -257.565 where: short stacking energy: -120.009 Base-Backbone interact. energy: -0.001 local terms energy: -118.803938 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -361.729627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.729627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.729627 (E_RNA) where: Base-Base interactions energy: -244.107 where: short stacking energy: -109.423 Base-Backbone interact. energy: -0.087 local terms energy: -117.535868 where: bonds (distance) C4'-P energy: -15.593 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -322.554246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.554246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.554246 (E_RNA) where: Base-Base interactions energy: -210.396 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.625 local terms energy: -111.533460 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -12.160 tors. eta vs tors. theta energy: -31.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -223.358041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.358041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.358041 (E_RNA) where: Base-Base interactions energy: -144.792 where: short stacking energy: -53.271 Base-Backbone interact. energy: -0.341 local terms energy: -78.224828 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -13.628 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -12.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -235.785514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.785514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.785514 (E_RNA) where: Base-Base interactions energy: -140.447 where: short stacking energy: -63.012 Base-Backbone interact. energy: -2.319 local terms energy: -93.019345 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -16.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -116.427601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.427601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.427601 (E_RNA) where: Base-Base interactions energy: -44.366 where: short stacking energy: -37.649 Base-Backbone interact. energy: -1.902 local terms energy: -70.159657 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: 4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -100.529274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.529274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.529274 (E_RNA) where: Base-Base interactions energy: -41.736 where: short stacking energy: -23.193 Base-Backbone interact. energy: -0.371 local terms energy: -58.422266 where: bonds (distance) C4'-P energy: -17.228 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: 3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -383.494930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.494930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.494930 (E_RNA) where: Base-Base interactions energy: -263.606 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.009 local terms energy: -119.879616 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -35.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -377.596480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.596480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.596480 (E_RNA) where: Base-Base interactions energy: -260.056 where: short stacking energy: -112.298 Base-Backbone interact. energy: -0.599 local terms energy: -116.941268 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -19.362 flat angles C4'-P-C4' energy: -24.311 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -35.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -377.337276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.337276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.337276 (E_RNA) where: Base-Base interactions energy: -247.672 where: short stacking energy: -115.682 Base-Backbone interact. energy: -0.041 local terms energy: -129.623805 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -20.836 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: 4, replica: 4 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -368.573897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.573897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.573897 (E_RNA) where: Base-Base interactions energy: -250.725 where: short stacking energy: -114.381 Base-Backbone interact. energy: -0.003 local terms energy: -117.845533 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -17.551 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: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -363.659613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.659613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.659613 (E_RNA) where: Base-Base interactions energy: -250.796 where: short stacking energy: -104.730 Base-Backbone interact. energy: -0.056 local terms energy: -112.807345 where: bonds (distance) C4'-P energy: -15.258 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -322.598547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.598547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.598547 (E_RNA) where: Base-Base interactions energy: -210.601 where: short stacking energy: -93.604 Base-Backbone interact. energy: -0.222 local terms energy: -111.775868 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -17.528 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -27.939 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: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -246.456436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.456436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.456436 (E_RNA) where: Base-Base interactions energy: -151.638 where: short stacking energy: -83.316 Base-Backbone interact. energy: -0.074 local terms energy: -94.744787 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -16.808 flat angles C4'-P-C4' energy: -16.973 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -26.706 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: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -246.958379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.958379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.958379 (E_RNA) where: Base-Base interactions energy: -158.726 where: short stacking energy: -69.791 Base-Backbone interact. energy: -1.550 local terms energy: -86.682544 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -17.750 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -18.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -102.919250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.919250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.919250 (E_RNA) where: Base-Base interactions energy: -35.695 where: short stacking energy: -35.247 Base-Backbone interact. energy: -0.480 local terms energy: -66.744734 where: bonds (distance) C4'-P energy: -12.845 bonds (distance) P-C4' energy: -17.656 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -0.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -106.072238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.072238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.072238 (E_RNA) where: Base-Base interactions energy: -41.822 where: short stacking energy: -39.981 Base-Backbone interact. energy: -0.264 local terms energy: -63.986446 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -7.632 tors. eta vs tors. theta energy: -0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -391.635766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.635766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.635766 (E_RNA) where: Base-Base interactions energy: -265.647 where: short stacking energy: -123.181 Base-Backbone interact. energy: -0.593 local terms energy: -125.395311 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -19.570 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: 2, replica: 7 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -391.035984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.035984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.035984 (E_RNA) where: Base-Base interactions energy: -266.307 where: short stacking energy: -122.169 Base-Backbone interact. energy: -2.213 local terms energy: -122.516190 where: bonds (distance) C4'-P energy: -23.198 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -371.543499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.543499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.543499 (E_RNA) where: Base-Base interactions energy: -249.908 where: short stacking energy: -109.546 Base-Backbone interact. energy: -0.011 local terms energy: -121.624455 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: -31.515 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: 1 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -373.989742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.989742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.989742 (E_RNA) where: Base-Base interactions energy: -254.260 where: short stacking energy: -116.883 Base-Backbone interact. energy: -0.616 local terms energy: -119.113463 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -15.371 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: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -361.333193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.333193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.333193 (E_RNA) where: Base-Base interactions energy: -247.676 where: short stacking energy: -117.249 Base-Backbone interact. energy: -0.342 local terms energy: -113.315411 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -17.526 tors. eta vs tors. theta energy: -35.198 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: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -307.059286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.059286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.059286 (E_RNA) where: Base-Base interactions energy: -203.478 where: short stacking energy: -85.192 Base-Backbone interact. energy: -0.250 local terms energy: -103.331427 where: bonds (distance) C4'-P energy: -22.732 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -23.613 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: 288 Temperature: 1.200000 Total energy: -257.714527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.714527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.714527 (E_RNA) where: Base-Base interactions energy: -153.542 where: short stacking energy: -70.958 Base-Backbone interact. energy: -0.713 local terms energy: -103.459641 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -24.163 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -18.194 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: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -225.500501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.500501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.500501 (E_RNA) where: Base-Base interactions energy: -143.049 where: short stacking energy: -66.199 Base-Backbone interact. energy: -1.072 local terms energy: -81.378754 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -15.452 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -7.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -116.963766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.963766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.963766 (E_RNA) where: Base-Base interactions energy: -47.101 where: short stacking energy: -37.904 Base-Backbone interact. energy: 0.832 local terms energy: -70.694691 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -11.545 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -4.185 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: 288 Temperature: 1.350000 Total energy: -110.281983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.281983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.281983 (E_RNA) where: Base-Base interactions energy: -43.996 where: short stacking energy: -39.378 Base-Backbone interact. energy: 2.538 local terms energy: -68.824194 where: bonds (distance) C4'-P energy: -16.369 bonds (distance) P-C4' energy: -20.705 flat angles C4'-P-C4' energy: -16.707 flat angles P-C4'-P energy: -9.142 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -395.279635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.279635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.279635 (E_RNA) where: Base-Base interactions energy: -268.233 where: short stacking energy: -116.641 Base-Backbone interact. energy: 0.101 local terms energy: -127.148133 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -396.402524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.402524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.402524 (E_RNA) where: Base-Base interactions energy: -266.482 where: short stacking energy: -121.142 Base-Backbone interact. energy: -1.692 local terms energy: -128.229366 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -379.948508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.948508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.948508 (E_RNA) where: Base-Base interactions energy: -258.523 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.137 local terms energy: -121.288502 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -379.955072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.955072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.955072 (E_RNA) where: Base-Base interactions energy: -257.555 where: short stacking energy: -120.673 Base-Backbone interact. energy: -0.071 local terms energy: -122.328827 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -18.877 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -16.553 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: 5, replica: 1 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -383.098246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.098246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.098246 (E_RNA) where: Base-Base interactions energy: -262.621 where: short stacking energy: -114.259 Base-Backbone interact. energy: 0.269 local terms energy: -120.746938 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -17.359 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: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -307.557731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.557731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.557731 (E_RNA) where: Base-Base interactions energy: -191.717 where: short stacking energy: -92.363 Base-Backbone interact. energy: -1.010 local terms energy: -114.830279 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -237.585936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.585936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.585936 (E_RNA) where: Base-Base interactions energy: -141.167 where: short stacking energy: -61.909 Base-Backbone interact. energy: -0.850 local terms energy: -95.569651 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -17.665 flat angles C4'-P-C4' energy: -26.302 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -16.394 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: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -220.520897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.520897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.520897 (E_RNA) where: Base-Base interactions energy: -134.909 where: short stacking energy: -64.165 Base-Backbone interact. energy: -1.660 local terms energy: -83.952299 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -12.507 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -17.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -105.109630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.109630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.109630 (E_RNA) where: Base-Base interactions energy: -37.624 where: short stacking energy: -37.624 Base-Backbone interact. energy: -0.456 local terms energy: -67.030231 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -11.934 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -97.020661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.020661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.020661 (E_RNA) where: Base-Base interactions energy: -41.167 where: short stacking energy: -21.372 Base-Backbone interact. energy: -0.380 local terms energy: -55.473071 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -12.396 flat angles P-C4'-P energy: -8.657 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: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -395.227010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.227010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.227010 (E_RNA) where: Base-Base interactions energy: -268.068 where: short stacking energy: -123.665 Base-Backbone interact. energy: -0.029 local terms energy: -127.129736 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -388.466512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.466512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.466512 (E_RNA) where: Base-Base interactions energy: -269.314 where: short stacking energy: -116.378 Base-Backbone interact. energy: -0.037 local terms energy: -119.116055 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -16.935 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -381.223046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.223046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.223046 (E_RNA) where: Base-Base interactions energy: -261.666 where: short stacking energy: -117.763 Base-Backbone interact. energy: -0.079 local terms energy: -119.478596 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -34.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -373.581396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.581396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.581396 (E_RNA) where: Base-Base interactions energy: -255.869 where: short stacking energy: -116.018 Base-Backbone interact. energy: -0.243 local terms energy: -117.469472 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -19.260 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -16.940 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: 1 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -368.253552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.253552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.253552 (E_RNA) where: Base-Base interactions energy: -250.833 where: short stacking energy: -106.199 Base-Backbone interact. energy: -0.082 local terms energy: -117.339057 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -315.680971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.680971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.680971 (E_RNA) where: Base-Base interactions energy: -207.233 where: short stacking energy: -94.275 Base-Backbone interact. energy: -1.484 local terms energy: -106.963155 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -17.651 tors. eta vs tors. theta energy: -30.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -239.613592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.613592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.613592 (E_RNA) where: Base-Base interactions energy: -145.578 where: short stacking energy: -59.151 Base-Backbone interact. energy: -0.772 local terms energy: -93.262964 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -15.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -212.858546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.858546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.858546 (E_RNA) where: Base-Base interactions energy: -133.498 where: short stacking energy: -65.873 Base-Backbone interact. energy: -0.089 local terms energy: -79.271684 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -14.952 flat angles C4'-P-C4' energy: -18.740 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -12.743 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: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -110.783101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.783101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.783101 (E_RNA) where: Base-Base interactions energy: -36.104 where: short stacking energy: -33.496 Base-Backbone interact. energy: -0.318 local terms energy: -74.361360 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -27.518 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: 0.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -104.263493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.263493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.263493 (E_RNA) where: Base-Base interactions energy: -44.180 where: short stacking energy: -41.724 Base-Backbone interact. energy: -0.473 local terms energy: -59.610651 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -17.629 flat angles C4'-P-C4' energy: -11.785 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -5.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -391.928534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.928534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.928534 (E_RNA) where: Base-Base interactions energy: -261.804 where: short stacking energy: -117.186 Base-Backbone interact. energy: -0.001 local terms energy: -130.122928 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -38.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -380.977543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.977543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.977543 (E_RNA) where: Base-Base interactions energy: -264.608 where: short stacking energy: -117.490 Base-Backbone interact. energy: -0.594 local terms energy: -115.775283 where: bonds (distance) C4'-P energy: -16.276 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -34.353 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: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -373.363962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.363962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.363962 (E_RNA) where: Base-Base interactions energy: -255.018 where: short stacking energy: -115.653 Base-Backbone interact. energy: -1.785 local terms energy: -116.561096 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -18.406 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -372.393089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.393089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.393089 (E_RNA) where: Base-Base interactions energy: -253.954 where: short stacking energy: -103.410 Base-Backbone interact. energy: -0.047 local terms energy: -118.392028 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -13.989 tors. eta vs tors. theta energy: -31.885 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: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -359.365617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.365617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.365617 (E_RNA) where: Base-Base interactions energy: -248.739 where: short stacking energy: -101.314 Base-Backbone interact. energy: -0.318 local terms energy: -110.308486 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -30.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -317.008240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.008240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.008240 (E_RNA) where: Base-Base interactions energy: -204.608 where: short stacking energy: -97.871 Base-Backbone interact. energy: -0.661 local terms energy: -111.739491 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -18.376 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: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -240.092801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.092801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.092801 (E_RNA) where: Base-Base interactions energy: -154.713 where: short stacking energy: -63.478 Base-Backbone interact. energy: -0.489 local terms energy: -84.891289 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -19.708 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -9.617 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: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -214.058069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.058069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.058069 (E_RNA) where: Base-Base interactions energy: -131.421 where: short stacking energy: -57.896 Base-Backbone interact. energy: -0.635 local terms energy: -82.002488 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -6.647 tors. eta vs tors. theta energy: -15.813 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: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -109.259852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.259852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.259852 (E_RNA) where: Base-Base interactions energy: -34.822 where: short stacking energy: -31.809 Base-Backbone interact. energy: -0.385 local terms energy: -74.053219 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -0.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -115.024087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.024087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.024087 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -25.974 Base-Backbone interact. energy: 0.555 local terms energy: -68.470781 where: bonds (distance) C4'-P energy: -17.830 bonds (distance) P-C4' energy: -16.192 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -1.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -400.043700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.043700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.043700 (E_RNA) where: Base-Base interactions energy: -268.031 where: short stacking energy: -120.915 Base-Backbone interact. energy: -0.862 local terms energy: -131.151248 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -18.915 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: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -387.629313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.629313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.629313 (E_RNA) where: Base-Base interactions energy: -266.066 where: short stacking energy: -119.859 Base-Backbone interact. energy: -0.583 local terms energy: -120.980680 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -33.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -378.765830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.765830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.765830 (E_RNA) where: Base-Base interactions energy: -261.533 where: short stacking energy: -113.297 Base-Backbone interact. energy: -0.411 local terms energy: -116.822352 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -33.553 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: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -355.829652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.829652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.829652 (E_RNA) where: Base-Base interactions energy: -248.376 where: short stacking energy: -106.910 Base-Backbone interact. energy: -0.624 local terms energy: -106.829856 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -32.037 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: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -351.507689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.507689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.507689 (E_RNA) where: Base-Base interactions energy: -242.083 where: short stacking energy: -100.564 Base-Backbone interact. energy: -0.008 local terms energy: -109.416839 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -29.976 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: 6, replica: 3 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -313.769086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.769086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.769086 (E_RNA) where: Base-Base interactions energy: -209.117 where: short stacking energy: -82.742 Base-Backbone interact. energy: -0.609 local terms energy: -104.042831 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -27.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -251.576560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.576560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.576560 (E_RNA) where: Base-Base interactions energy: -179.365 where: short stacking energy: -62.700 Base-Backbone interact. energy: -0.511 local terms energy: -71.700424 where: bonds (distance) C4'-P energy: -11.382 bonds (distance) P-C4' energy: -15.205 flat angles C4'-P-C4' energy: -13.075 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -14.564 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: 292 Temperature: 1.250000 Total energy: -179.583571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.583571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.583571 (E_RNA) where: Base-Base interactions energy: -96.841 where: short stacking energy: -42.458 Base-Backbone interact. energy: -1.557 local terms energy: -81.185539 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -14.839 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: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -111.290219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.290219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.290219 (E_RNA) where: Base-Base interactions energy: -39.453 where: short stacking energy: -39.574 Base-Backbone interact. energy: -0.181 local terms energy: -71.656712 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -20.206 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: 2.545 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: 292 Temperature: 1.350000 Total energy: -111.575454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.575454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.575454 (E_RNA) where: Base-Base interactions energy: -41.246 where: short stacking energy: -35.960 Base-Backbone interact. energy: 0.480 local terms energy: -70.809837 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -16.812 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -16.072 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: 1, replica: 7 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -388.416105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.416105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.416105 (E_RNA) where: Base-Base interactions energy: -264.657 where: short stacking energy: -123.269 Base-Backbone interact. energy: -1.263 local terms energy: -122.496229 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -35.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -390.677791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.677791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.677791 (E_RNA) where: Base-Base interactions energy: -267.973 where: short stacking energy: -120.037 Base-Backbone interact. energy: -0.328 local terms energy: -122.377570 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -37.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -379.191367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.191367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.191367 (E_RNA) where: Base-Base interactions energy: -249.812 where: short stacking energy: -110.404 Base-Backbone interact. energy: -0.001 local terms energy: -129.378430 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -19.818 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: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -374.099942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.099942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.099942 (E_RNA) where: Base-Base interactions energy: -249.882 where: short stacking energy: -113.854 Base-Backbone interact. energy: -0.002 local terms energy: -124.216312 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -24.162 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -366.456935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.456935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.456935 (E_RNA) where: Base-Base interactions energy: -246.318 where: short stacking energy: -114.705 Base-Backbone interact. energy: 0.044 local terms energy: -120.182831 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -22.222 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -324.029074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.029074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.029074 (E_RNA) where: Base-Base interactions energy: -224.299 where: short stacking energy: -99.918 Base-Backbone interact. energy: 0.235 local terms energy: -99.965629 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -10.926 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -240.282826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.282826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.282826 (E_RNA) where: Base-Base interactions energy: -151.478 where: short stacking energy: -61.694 Base-Backbone interact. energy: 0.216 local terms energy: -89.020012 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -17.345 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: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -173.323366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.323366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.323366 (E_RNA) where: Base-Base interactions energy: -99.039 where: short stacking energy: -44.959 Base-Backbone interact. energy: -0.190 local terms energy: -74.093481 where: bonds (distance) C4'-P energy: -12.721 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -18.456 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -4.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -121.118272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.118272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.118272 (E_RNA) where: Base-Base interactions energy: -46.603 where: short stacking energy: -44.597 Base-Backbone interact. energy: 1.676 local terms energy: -76.190845 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -6.808 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: 10, replica: 10 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -101.634473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.634473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.634473 (E_RNA) where: Base-Base interactions energy: -33.333 where: short stacking energy: -32.227 Base-Backbone interact. energy: -0.080 local terms energy: -68.221123 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -11.800 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -385.811974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.811974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.811974 (E_RNA) where: Base-Base interactions energy: -261.082 where: short stacking energy: -123.923 Base-Backbone interact. energy: -0.001 local terms energy: -124.729449 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -385.756896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.756896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.756896 (E_RNA) where: Base-Base interactions energy: -261.972 where: short stacking energy: -122.920 Base-Backbone interact. energy: -0.001 local terms energy: -123.783745 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -19.533 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: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -370.347149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.347149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.347149 (E_RNA) where: Base-Base interactions energy: -243.870 where: short stacking energy: -112.112 Base-Backbone interact. energy: -0.547 local terms energy: -125.929438 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -34.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -376.052023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.052023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.052023 (E_RNA) where: Base-Base interactions energy: -253.564 where: short stacking energy: -105.375 Base-Backbone interact. energy: -0.643 local terms energy: -121.844607 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -21.668 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -350.782665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.782665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.782665 (E_RNA) where: Base-Base interactions energy: -238.526 where: short stacking energy: -111.221 Base-Backbone interact. energy: -0.042 local terms energy: -112.214850 where: bonds (distance) C4'-P energy: -17.017 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -362.740817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.740817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.740817 (E_RNA) where: Base-Base interactions energy: -245.479 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.097 local terms energy: -117.164566 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -16.456 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: 7, replica: 6 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -261.307536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.307536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.307536 (E_RNA) where: Base-Base interactions energy: -179.901 where: short stacking energy: -76.702 Base-Backbone interact. energy: -0.166 local terms energy: -81.239863 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -9.880 flat angles C4'-P-C4' energy: -14.480 flat angles P-C4'-P energy: -13.858 tors. eta vs tors. theta energy: -20.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -202.653954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.653954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.653954 (E_RNA) where: Base-Base interactions energy: -124.141 where: short stacking energy: -52.083 Base-Backbone interact. energy: -0.321 local terms energy: -78.192234 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -14.926 flat angles C4'-P-C4' energy: -15.479 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -12.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -114.172636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.172636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.172636 (E_RNA) where: Base-Base interactions energy: -35.507 where: short stacking energy: -35.507 Base-Backbone interact. energy: -0.258 local terms energy: -78.407868 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -15.275 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -108.836746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.836746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.836746 (E_RNA) where: Base-Base interactions energy: -40.784 where: short stacking energy: -33.957 Base-Backbone interact. energy: 1.290 local terms energy: -69.342773 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -13.927 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -394.781155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.781155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.781155 (E_RNA) where: Base-Base interactions energy: -267.319 where: short stacking energy: -124.439 Base-Backbone interact. energy: -0.025 local terms energy: -127.437363 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -17.784 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: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -391.092590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.092590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.092590 (E_RNA) where: Base-Base interactions energy: -260.718 where: short stacking energy: -117.202 Base-Backbone interact. energy: -0.018 local terms energy: -130.356516 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -39.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -369.758366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.758366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.758366 (E_RNA) where: Base-Base interactions energy: -248.831 where: short stacking energy: -117.096 Base-Backbone interact. energy: -0.010 local terms energy: -120.917194 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -17.836 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -375.417936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.417936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.417936 (E_RNA) where: Base-Base interactions energy: -259.421 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.313 local terms energy: -115.683996 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -368.183738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.183738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.183738 (E_RNA) where: Base-Base interactions energy: -245.219 where: short stacking energy: -110.192 Base-Backbone interact. energy: 0.728 local terms energy: -123.692622 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -19.351 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: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -344.044081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.044081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.044081 (E_RNA) where: Base-Base interactions energy: -236.252 where: short stacking energy: -102.416 Base-Backbone interact. energy: -0.002 local terms energy: -107.789615 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -276.923774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.923774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.923774 (E_RNA) where: Base-Base interactions energy: -179.376 where: short stacking energy: -80.069 Base-Backbone interact. energy: 0.665 local terms energy: -98.212866 where: bonds (distance) C4'-P energy: -13.417 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -185.366925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.366925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.366925 (E_RNA) where: Base-Base interactions energy: -106.430 where: short stacking energy: -43.461 Base-Backbone interact. energy: 1.660 local terms energy: -80.597093 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -13.118 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -3.980 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: 10 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -126.837768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.837768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.837768 (E_RNA) where: Base-Base interactions energy: -57.944 where: short stacking energy: -49.506 Base-Backbone interact. energy: -0.012 local terms energy: -68.881890 where: bonds (distance) C4'-P energy: -18.333 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -6.927 tors. eta vs tors. theta energy: -3.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -107.762026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.762026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.762026 (E_RNA) where: Base-Base interactions energy: -37.063 where: short stacking energy: -32.487 Base-Backbone interact. energy: 0.562 local terms energy: -71.260315 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -2.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -398.496378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.496378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.496378 (E_RNA) where: Base-Base interactions energy: -275.767 where: short stacking energy: -128.331 Base-Backbone interact. energy: -0.786 local terms energy: -121.943190 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -25.087 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -37.228 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: 7 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -387.936737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.936737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.936737 (E_RNA) where: Base-Base interactions energy: -261.245 where: short stacking energy: -117.998 Base-Backbone interact. energy: -0.433 local terms energy: -126.258402 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -14.733 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: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -390.091271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.091271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.091271 (E_RNA) where: Base-Base interactions energy: -256.168 where: short stacking energy: -114.158 Base-Backbone interact. energy: -0.815 local terms energy: -133.108189 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -33.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -367.187211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.187211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.187211 (E_RNA) where: Base-Base interactions energy: -237.195 where: short stacking energy: -112.467 Base-Backbone interact. energy: -0.001 local terms energy: -129.991290 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -25.955 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -360.649899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.649899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.649899 (E_RNA) where: Base-Base interactions energy: -238.052 where: short stacking energy: -110.515 Base-Backbone interact. energy: -0.022 local terms energy: -122.576319 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -14.502 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: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -320.279847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.279847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.279847 (E_RNA) where: Base-Base interactions energy: -214.904 where: short stacking energy: -99.434 Base-Backbone interact. energy: -0.176 local terms energy: -105.199627 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -22.249 flat angles P-C4'-P energy: -6.523 tors. eta vs tors. theta energy: -32.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -296.299174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.299174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.299174 (E_RNA) where: Base-Base interactions energy: -200.093 where: short stacking energy: -87.863 Base-Backbone interact. energy: -1.170 local terms energy: -95.036280 where: bonds (distance) C4'-P energy: -12.543 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -24.882 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: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -152.563788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.563788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.563788 (E_RNA) where: Base-Base interactions energy: -77.551 where: short stacking energy: -39.797 Base-Backbone interact. energy: -0.183 local terms energy: -74.829971 where: bonds (distance) C4'-P energy: -16.490 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -11.757 tors. eta vs tors. theta energy: -6.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -125.355043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.355043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.355043 (E_RNA) where: Base-Base interactions energy: -58.534 where: short stacking energy: -51.700 Base-Backbone interact. energy: -0.228 local terms energy: -66.593661 where: bonds (distance) C4'-P energy: -16.664 bonds (distance) P-C4' energy: -9.437 flat angles C4'-P-C4' energy: -15.873 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -7.980 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: 296 Temperature: 1.350000 Total energy: -110.632989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.632989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.632989 (E_RNA) where: Base-Base interactions energy: -37.723 where: short stacking energy: -35.225 Base-Backbone interact. energy: -0.224 local terms energy: -72.686011 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -4.943 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -398.435661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.435661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.435661 (E_RNA) where: Base-Base interactions energy: -268.430 where: short stacking energy: -128.448 Base-Backbone interact. energy: -0.377 local terms energy: -129.628852 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -38.510 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: 297 Temperature: 0.950000 Total energy: -375.461370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.461370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.461370 (E_RNA) where: Base-Base interactions energy: -252.090 where: short stacking energy: -108.042 Base-Backbone interact. energy: -0.425 local terms energy: -122.945823 where: bonds (distance) C4'-P energy: -19.500 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -33.891 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -386.562194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.562194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.562194 (E_RNA) where: Base-Base interactions energy: -262.958 where: short stacking energy: -119.902 Base-Backbone interact. energy: -0.003 local terms energy: -123.601428 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -27.984 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -369.403872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.403872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.403872 (E_RNA) where: Base-Base interactions energy: -247.130 where: short stacking energy: -106.048 Base-Backbone interact. energy: -0.487 local terms energy: -121.787177 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -32.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -353.973032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.973032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.973032 (E_RNA) where: Base-Base interactions energy: -234.108 where: short stacking energy: -100.302 Base-Backbone interact. energy: -0.736 local terms energy: -119.129472 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -16.720 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: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -307.665148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.665148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.665148 (E_RNA) where: Base-Base interactions energy: -199.665 where: short stacking energy: -86.136 Base-Backbone interact. energy: -0.012 local terms energy: -107.988269 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -23.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -288.027014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.027014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.027014 (E_RNA) where: Base-Base interactions energy: -196.208 where: short stacking energy: -88.015 Base-Backbone interact. energy: -1.244 local terms energy: -90.575623 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -10.608 tors. eta vs tors. theta energy: -21.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -170.386039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.386039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.386039 (E_RNA) where: Base-Base interactions energy: -97.952 where: short stacking energy: -48.119 Base-Backbone interact. energy: -0.749 local terms energy: -71.684766 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -17.171 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -120.263353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.263353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.263353 (E_RNA) where: Base-Base interactions energy: -41.697 where: short stacking energy: -34.898 Base-Backbone interact. energy: -0.726 local terms energy: -77.840048 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -14.302 flat angles P-C4'-P energy: -7.833 tors. eta vs tors. theta energy: -6.676 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: 297 Temperature: 1.350000 Total energy: -110.338034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.338034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.338034 (E_RNA) where: Base-Base interactions energy: -52.184 where: short stacking energy: -41.681 Base-Backbone interact. energy: -0.257 local terms energy: -57.896757 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -21.014 flat angles C4'-P-C4' energy: -12.494 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: 7.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -380.957311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.957311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.957311 (E_RNA) where: Base-Base interactions energy: -263.237 where: short stacking energy: -113.085 Base-Backbone interact. energy: -0.324 local terms energy: -117.396193 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -15.236 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: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -385.770694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.770694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.770694 (E_RNA) where: Base-Base interactions energy: -263.597 where: short stacking energy: -117.524 Base-Backbone interact. energy: -0.106 local terms energy: -122.067463 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -34.250 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: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -381.673108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.673108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.673108 (E_RNA) where: Base-Base interactions energy: -257.487 where: short stacking energy: -120.689 Base-Backbone interact. energy: -0.081 local terms energy: -124.104922 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -37.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -373.876481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.876481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.876481 (E_RNA) where: Base-Base interactions energy: -248.494 where: short stacking energy: -112.459 Base-Backbone interact. energy: -0.388 local terms energy: -124.993850 where: bonds (distance) C4'-P energy: -18.767 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -360.200558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.200558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.200558 (E_RNA) where: Base-Base interactions energy: -245.185 where: short stacking energy: -106.515 Base-Backbone interact. energy: -0.006 local terms energy: -115.009570 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -307.994701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.994701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.994701 (E_RNA) where: Base-Base interactions energy: -199.004 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.058 local terms energy: -108.932029 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -27.871 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: 6 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -290.944699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.944699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.944699 (E_RNA) where: Base-Base interactions energy: -190.657 where: short stacking energy: -81.008 Base-Backbone interact. energy: -0.204 local terms energy: -100.083275 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -19.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -123.421097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.421097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.421097 (E_RNA) where: Base-Base interactions energy: -62.256 where: short stacking energy: -27.980 Base-Backbone interact. energy: -0.732 local terms energy: -60.433116 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -15.082 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: 0.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -111.096603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.096603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.096603 (E_RNA) where: Base-Base interactions energy: -35.878 where: short stacking energy: -33.680 Base-Backbone interact. energy: -0.124 local terms energy: -75.094346 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -15.151 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -3.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -106.695929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.695929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.695929 (E_RNA) where: Base-Base interactions energy: -33.450 where: short stacking energy: -30.763 Base-Backbone interact. energy: -1.662 local terms energy: -71.583567 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -16.053 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: 1.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -384.204889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.204889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.204889 (E_RNA) where: Base-Base interactions energy: -255.612 where: short stacking energy: -118.387 Base-Backbone interact. energy: -0.019 local terms energy: -128.573926 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -19.336 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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -388.952013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.952013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.952013 (E_RNA) where: Base-Base interactions energy: -268.343 where: short stacking energy: -115.723 Base-Backbone interact. energy: -0.393 local terms energy: -120.216311 where: bonds (distance) C4'-P energy: -14.626 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -34.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -375.670301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.670301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.670301 (E_RNA) where: Base-Base interactions energy: -252.644 where: short stacking energy: -115.876 Base-Backbone interact. energy: -0.045 local terms energy: -122.981055 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.429 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: -36.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -381.941699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.941699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.941699 (E_RNA) where: Base-Base interactions energy: -266.551 where: short stacking energy: -121.804 Base-Backbone interact. energy: -0.347 local terms energy: -115.043956 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -14.282 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -362.330818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.330818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.330818 (E_RNA) where: Base-Base interactions energy: -248.509 where: short stacking energy: -110.346 Base-Backbone interact. energy: -0.030 local terms energy: -113.791915 where: bonds (distance) C4'-P energy: -22.731 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -12.877 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -286.327907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.327907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.327907 (E_RNA) where: Base-Base interactions energy: -198.631 where: short stacking energy: -84.148 Base-Backbone interact. energy: -0.323 local terms energy: -87.373659 where: bonds (distance) C4'-P energy: -11.698 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -17.963 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -18.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -294.624217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.624217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.624217 (E_RNA) where: Base-Base interactions energy: -191.347 where: short stacking energy: -80.775 Base-Backbone interact. energy: -0.045 local terms energy: -103.232965 where: bonds (distance) C4'-P energy: -20.279 bonds (distance) P-C4' energy: -21.441 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -25.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -134.721062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.721062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.721062 (E_RNA) where: Base-Base interactions energy: -58.358 where: short stacking energy: -49.088 Base-Backbone interact. energy: 3.607 local terms energy: -79.969459 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -20.974 flat angles P-C4'-P energy: -8.298 tors. eta vs tors. theta energy: -10.053 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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -127.851809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.851809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.851809 (E_RNA) where: Base-Base interactions energy: -67.547 where: short stacking energy: -50.908 Base-Backbone interact. energy: -0.338 local terms energy: -59.967081 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -10.001 flat angles C4'-P-C4' energy: -13.559 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -5.195 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: 10 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -112.033631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.033631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.033631 (E_RNA) where: Base-Base interactions energy: -42.136 where: short stacking energy: -30.267 Base-Backbone interact. energy: -0.266 local terms energy: -69.631172 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -19.318 flat angles P-C4'-P energy: -6.177 tors. eta vs tors. theta energy: 0.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -392.184602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.184602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.184602 (E_RNA) where: Base-Base interactions energy: -266.632 where: short stacking energy: -122.410 Base-Backbone interact. energy: -0.558 local terms energy: -124.994443 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -36.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -390.551816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.551816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.551816 (E_RNA) where: Base-Base interactions energy: -265.045 where: short stacking energy: -123.396 Base-Backbone interact. energy: -0.184 local terms energy: -125.322474 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -32.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -374.229626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.229626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.229626 (E_RNA) where: Base-Base interactions energy: -252.437 where: short stacking energy: -111.405 Base-Backbone interact. energy: 0.731 local terms energy: -122.524095 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -368.950482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.950482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.950482 (E_RNA) where: Base-Base interactions energy: -251.088 where: short stacking energy: -105.743 Base-Backbone interact. energy: -0.167 local terms energy: -117.694773 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -29.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -366.842155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.842155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.842155 (E_RNA) where: Base-Base interactions energy: -247.521 where: short stacking energy: -110.248 Base-Backbone interact. energy: -0.237 local terms energy: -119.083454 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -32.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -287.907031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.907031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.907031 (E_RNA) where: Base-Base interactions energy: -184.944 where: short stacking energy: -88.929 Base-Backbone interact. energy: -0.657 local terms energy: -102.306229 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -24.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -311.659304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.659304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.659304 (E_RNA) where: Base-Base interactions energy: -196.607 where: short stacking energy: -84.973 Base-Backbone interact. energy: 0.562 local terms energy: -115.614666 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -16.661 tors. eta vs tors. theta energy: -26.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -121.749314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.749314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.749314 (E_RNA) where: Base-Base interactions energy: -46.822 where: short stacking energy: -35.198 Base-Backbone interact. energy: -0.688 local terms energy: -74.239772 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -10.350 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -114.391776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.391776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.391776 (E_RNA) where: Base-Base interactions energy: -45.803 where: short stacking energy: -46.703 Base-Backbone interact. energy: 0.356 local terms energy: -68.943956 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -8.531 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -7.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -112.700751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.700751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.700751 (E_RNA) where: Base-Base interactions energy: -48.481 where: short stacking energy: -30.424 Base-Backbone interact. energy: -0.488 local terms energy: -63.731626 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -12.574 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -8.827 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: 1 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -394.876302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.876302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.876302 (E_RNA) where: Base-Base interactions energy: -272.855 where: short stacking energy: -120.502 Base-Backbone interact. energy: -2.369 local terms energy: -119.652197 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -38.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -381.704460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.704460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.704460 (E_RNA) where: Base-Base interactions energy: -256.239 where: short stacking energy: -108.787 Base-Backbone interact. energy: -1.761 local terms energy: -123.703982 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -34.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -389.165275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.165275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.165275 (E_RNA) where: Base-Base interactions energy: -264.567 where: short stacking energy: -120.716 Base-Backbone interact. energy: -0.001 local terms energy: -124.596952 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -377.594810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.594810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.594810 (E_RNA) where: Base-Base interactions energy: -256.683 where: short stacking energy: -113.419 Base-Backbone interact. energy: -0.002 local terms energy: -120.909611 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -18.591 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: 5, replica: 8 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -371.637683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.637683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.637683 (E_RNA) where: Base-Base interactions energy: -252.135 where: short stacking energy: -111.885 Base-Backbone interact. energy: -0.173 local terms energy: -119.329672 where: bonds (distance) C4'-P energy: -19.023 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -17.503 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: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -312.619147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.619147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.619147 (E_RNA) where: Base-Base interactions energy: -205.898 where: short stacking energy: -95.887 Base-Backbone interact. energy: -1.186 local terms energy: -105.534757 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -29.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -271.196365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.196365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.196365 (E_RNA) where: Base-Base interactions energy: -187.229 where: short stacking energy: -82.204 Base-Backbone interact. energy: 1.215 local terms energy: -85.182884 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -12.901 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -18.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -112.491442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.491442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.491442 (E_RNA) where: Base-Base interactions energy: -41.020 where: short stacking energy: -34.815 Base-Backbone interact. energy: -0.261 local terms energy: -71.210550 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -18.177 flat angles P-C4'-P energy: -8.256 tors. eta vs tors. theta energy: -2.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -112.717600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.717600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.717600 (E_RNA) where: Base-Base interactions energy: -35.030 where: short stacking energy: -33.827 Base-Backbone interact. energy: -0.716 local terms energy: -76.971542 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -0.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -132.673372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.673372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.673372 (E_RNA) where: Base-Base interactions energy: -64.049 where: short stacking energy: -40.375 Base-Backbone interact. energy: 0.450 local terms energy: -69.074556 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: -3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -397.038873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.038873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.038873 (E_RNA) where: Base-Base interactions energy: -273.332 where: short stacking energy: -119.817 Base-Backbone interact. energy: -0.791 local terms energy: -122.916378 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -390.124491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.124491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.124491 (E_RNA) where: Base-Base interactions energy: -261.470 where: short stacking energy: -114.596 Base-Backbone interact. energy: -1.572 local terms energy: -127.082637 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -38.149 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: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -386.062334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.062334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.062334 (E_RNA) where: Base-Base interactions energy: -259.020 where: short stacking energy: -119.795 Base-Backbone interact. energy: -0.229 local terms energy: -126.813256 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -18.225 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: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -373.723029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.723029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.723029 (E_RNA) where: Base-Base interactions energy: -254.164 where: short stacking energy: -115.983 Base-Backbone interact. energy: -0.041 local terms energy: -119.518567 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -25.384 flat angles P-C4'-P energy: -14.295 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: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -359.406183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.406183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.406183 (E_RNA) where: Base-Base interactions energy: -239.306 where: short stacking energy: -109.454 Base-Backbone interact. energy: -0.043 local terms energy: -120.056903 where: bonds (distance) C4'-P energy: -19.330 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -326.012614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.012614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.012614 (E_RNA) where: Base-Base interactions energy: -208.767 where: short stacking energy: -93.328 Base-Backbone interact. energy: -0.277 local terms energy: -116.968020 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -29.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -254.464856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.464856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.464856 (E_RNA) where: Base-Base interactions energy: -163.833 where: short stacking energy: -68.088 Base-Backbone interact. energy: -0.333 local terms energy: -90.298607 where: bonds (distance) C4'-P energy: -17.992 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -15.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -134.029090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.029090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.029090 (E_RNA) where: Base-Base interactions energy: -66.631 where: short stacking energy: -33.257 Base-Backbone interact. energy: -0.230 local terms energy: -67.168172 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -16.162 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: 3.980 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: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -105.446259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.446259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.446259 (E_RNA) where: Base-Base interactions energy: -45.685 where: short stacking energy: -27.758 Base-Backbone interact. energy: -1.163 local terms energy: -58.597862 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -19.026 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -6.121 tors. eta vs tors. theta energy: 0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -110.269758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.269758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.269758 (E_RNA) where: Base-Base interactions energy: -26.477 where: short stacking energy: -22.644 Base-Backbone interact. energy: -0.619 local terms energy: -83.173820 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -5.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -394.329543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.329543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.329543 (E_RNA) where: Base-Base interactions energy: -265.284 where: short stacking energy: -123.137 Base-Backbone interact. energy: -0.001 local terms energy: -129.044524 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -19.840 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -387.438672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.438672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.438672 (E_RNA) where: Base-Base interactions energy: -263.173 where: short stacking energy: -117.446 Base-Backbone interact. energy: 0.271 local terms energy: -124.536896 where: bonds (distance) C4'-P energy: -16.343 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -38.693 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: 4 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -372.553702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.553702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.553702 (E_RNA) where: Base-Base interactions energy: -250.728 where: short stacking energy: -114.990 Base-Backbone interact. energy: -0.177 local terms energy: -121.649517 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -26.848 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -370.404634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.404634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.404634 (E_RNA) where: Base-Base interactions energy: -248.132 where: short stacking energy: -114.762 Base-Backbone interact. energy: -0.060 local terms energy: -122.211981 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -21.786 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -362.150424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.150424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.150424 (E_RNA) where: Base-Base interactions energy: -246.296 where: short stacking energy: -109.543 Base-Backbone interact. energy: -0.159 local terms energy: -115.694754 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -16.950 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: 6, replica: 2 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -350.569276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.569276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.569276 (E_RNA) where: Base-Base interactions energy: -237.525 where: short stacking energy: -105.094 Base-Backbone interact. energy: -0.872 local terms energy: -112.171453 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -34.529 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: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -270.608415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.608415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.608415 (E_RNA) where: Base-Base interactions energy: -180.823 where: short stacking energy: -74.306 Base-Backbone interact. energy: -0.429 local terms energy: -89.357030 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -23.788 flat angles C4'-P-C4' energy: -10.690 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -24.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -120.094792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.094792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.094792 (E_RNA) where: Base-Base interactions energy: -50.558 where: short stacking energy: -48.763 Base-Backbone interact. energy: -0.562 local terms energy: -68.975098 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -15.502 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -0.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -107.777566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.777566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.777566 (E_RNA) where: Base-Base interactions energy: -32.871 where: short stacking energy: -29.374 Base-Backbone interact. energy: -0.037 local terms energy: -74.869075 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -21.694 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -112.264756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.264756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.264756 (E_RNA) where: Base-Base interactions energy: -49.955 where: short stacking energy: -34.954 Base-Backbone interact. energy: -0.418 local terms energy: -61.892178 where: bonds (distance) C4'-P energy: -16.190 bonds (distance) P-C4' energy: -16.738 flat angles C4'-P-C4' energy: -17.019 flat angles P-C4'-P energy: -5.437 tors. eta vs tors. theta energy: -6.507 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: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -392.541369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.541369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.541369 (E_RNA) where: Base-Base interactions energy: -258.106 where: short stacking energy: -118.640 Base-Backbone interact. energy: -0.025 local terms energy: -134.409906 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -35.662 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: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -383.727312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.727312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.727312 (E_RNA) where: Base-Base interactions energy: -261.840 where: short stacking energy: -117.687 Base-Backbone interact. energy: -0.721 local terms energy: -121.166098 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -15.255 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: 3, replica: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -367.637901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.637901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.637901 (E_RNA) where: Base-Base interactions energy: -249.075 where: short stacking energy: -111.994 Base-Backbone interact. energy: 1.581 local terms energy: -120.144053 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -37.880 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: 4 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -374.275627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.275627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.275627 (E_RNA) where: Base-Base interactions energy: -255.104 where: short stacking energy: -109.107 Base-Backbone interact. energy: -0.312 local terms energy: -118.858796 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -366.589343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.589343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.589343 (E_RNA) where: Base-Base interactions energy: -250.380 where: short stacking energy: -103.259 Base-Backbone interact. energy: -0.027 local terms energy: -116.182457 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -356.293609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.293609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.293609 (E_RNA) where: Base-Base interactions energy: -244.391 where: short stacking energy: -112.588 Base-Backbone interact. energy: -0.680 local terms energy: -111.222654 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -15.038 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -292.328922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.328922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.328922 (E_RNA) where: Base-Base interactions energy: -188.858 where: short stacking energy: -83.169 Base-Backbone interact. energy: -0.772 local terms energy: -102.699087 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -21.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -127.477540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.477540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.477540 (E_RNA) where: Base-Base interactions energy: -49.406 where: short stacking energy: -48.050 Base-Backbone interact. energy: 2.754 local terms energy: -80.825666 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -3.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -122.237791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.237791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.237791 (E_RNA) where: Base-Base interactions energy: -44.058 where: short stacking energy: -34.051 Base-Backbone interact. energy: -0.366 local terms energy: -77.814108 where: bonds (distance) C4'-P energy: -18.126 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -22.404 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -1.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -121.044876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.044876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.044876 (E_RNA) where: Base-Base interactions energy: -44.434 where: short stacking energy: -35.560 Base-Backbone interact. energy: -0.524 local terms energy: -76.087051 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -15.167 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -392.181331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.181331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.181331 (E_RNA) where: Base-Base interactions energy: -261.861 where: short stacking energy: -119.359 Base-Backbone interact. energy: 0.629 local terms energy: -130.950237 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -17.596 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: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -395.408356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.408356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.408356 (E_RNA) where: Base-Base interactions energy: -265.616 where: short stacking energy: -127.738 Base-Backbone interact. energy: -0.041 local terms energy: -129.751513 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -19.818 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: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -379.534288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.534288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.534288 (E_RNA) where: Base-Base interactions energy: -253.178 where: short stacking energy: -116.940 Base-Backbone interact. energy: -0.343 local terms energy: -126.013072 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -16.125 tors. eta vs tors. theta energy: -34.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -377.933638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.933638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.933638 (E_RNA) where: Base-Base interactions energy: -246.728 where: short stacking energy: -112.398 Base-Backbone interact. energy: -0.331 local terms energy: -130.874616 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -362.225105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.225105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.225105 (E_RNA) where: Base-Base interactions energy: -250.634 where: short stacking energy: -107.367 Base-Backbone interact. energy: 2.613 local terms energy: -114.204427 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -33.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -346.632685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.632685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.632685 (E_RNA) where: Base-Base interactions energy: -236.648 where: short stacking energy: -106.270 Base-Backbone interact. energy: -0.245 local terms energy: -109.739430 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -12.370 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: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -263.509620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.509620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.509620 (E_RNA) where: Base-Base interactions energy: -169.347 where: short stacking energy: -74.698 Base-Backbone interact. energy: -0.917 local terms energy: -93.246290 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -17.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -124.518055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.518055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.518055 (E_RNA) where: Base-Base interactions energy: -40.935 where: short stacking energy: -33.858 Base-Backbone interact. energy: -1.188 local terms energy: -82.394196 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -21.205 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -6.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -117.526836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.526836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.526836 (E_RNA) where: Base-Base interactions energy: -43.120 where: short stacking energy: -40.812 Base-Backbone interact. energy: -0.274 local terms energy: -74.133604 where: bonds (distance) C4'-P energy: -12.445 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -4.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -107.421978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.421978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.421978 (E_RNA) where: Base-Base interactions energy: -48.592 where: short stacking energy: -32.253 Base-Backbone interact. energy: -0.782 local terms energy: -58.048731 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: 0.110 tors. eta vs tors. theta energy: -3.567 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: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -397.706022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.706022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.706022 (E_RNA) where: Base-Base interactions energy: -263.057 where: short stacking energy: -121.632 Base-Backbone interact. energy: -0.001 local terms energy: -134.647453 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -20.662 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: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -390.444401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.444401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.444401 (E_RNA) where: Base-Base interactions energy: -262.453 where: short stacking energy: -124.209 Base-Backbone interact. energy: 1.020 local terms energy: -129.010929 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -386.568965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.568965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.568965 (E_RNA) where: Base-Base interactions energy: -266.010 where: short stacking energy: -115.680 Base-Backbone interact. energy: -0.006 local terms energy: -120.553229 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -24.179 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -371.799168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.799168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.799168 (E_RNA) where: Base-Base interactions energy: -259.449 where: short stacking energy: -119.997 Base-Backbone interact. energy: -0.030 local terms energy: -112.320801 where: bonds (distance) C4'-P energy: -12.899 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -37.142 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: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -346.507498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.507498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.507498 (E_RNA) where: Base-Base interactions energy: -235.193 where: short stacking energy: -107.594 Base-Backbone interact. energy: -0.083 local terms energy: -111.231238 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -30.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -321.217353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.217353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.217353 (E_RNA) where: Base-Base interactions energy: -218.470 where: short stacking energy: -106.122 Base-Backbone interact. energy: -2.065 local terms energy: -100.682001 where: bonds (distance) C4'-P energy: -19.841 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -24.628 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: 6 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -241.584999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.584999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.584999 (E_RNA) where: Base-Base interactions energy: -151.881 where: short stacking energy: -81.024 Base-Backbone interact. energy: -0.483 local terms energy: -89.221641 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -16.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -145.300843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.300843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.300843 (E_RNA) where: Base-Base interactions energy: -66.462 where: short stacking energy: -57.923 Base-Backbone interact. energy: -0.009 local terms energy: -78.829269 where: bonds (distance) C4'-P energy: -17.009 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -19.429 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -8.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -111.950921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.950921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.950921 (E_RNA) where: Base-Base interactions energy: -43.478 where: short stacking energy: -36.416 Base-Backbone interact. energy: -0.095 local terms energy: -68.378077 where: bonds (distance) C4'-P energy: -18.458 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: 1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -114.445371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.445371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.445371 (E_RNA) where: Base-Base interactions energy: -39.703 where: short stacking energy: -32.262 Base-Backbone interact. energy: 0.440 local terms energy: -75.182885 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -20.345 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -390.062271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.062271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.062271 (E_RNA) where: Base-Base interactions energy: -265.048 where: short stacking energy: -120.431 Base-Backbone interact. energy: -0.092 local terms energy: -124.921824 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -33.039 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: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -381.838294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.838294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.838294 (E_RNA) where: Base-Base interactions energy: -258.630 where: short stacking energy: -115.122 Base-Backbone interact. energy: -0.282 local terms energy: -122.927280 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -13.800 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: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -377.888847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.888847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.888847 (E_RNA) where: Base-Base interactions energy: -258.559 where: short stacking energy: -115.337 Base-Backbone interact. energy: -0.057 local terms energy: -119.272456 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -358.793739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.793739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.793739 (E_RNA) where: Base-Base interactions energy: -245.264 where: short stacking energy: -112.940 Base-Backbone interact. energy: -0.356 local terms energy: -113.173279 where: bonds (distance) C4'-P energy: -15.764 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -27.037 flat angles P-C4'-P energy: -16.470 tors. eta vs tors. theta energy: -31.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -345.160097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.160097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.160097 (E_RNA) where: Base-Base interactions energy: -230.999 where: short stacking energy: -104.953 Base-Backbone interact. energy: -0.312 local terms energy: -113.848707 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -32.244 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: 307 Temperature: 1.150000 Total energy: -316.511007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.511007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.511007 (E_RNA) where: Base-Base interactions energy: -206.423 where: short stacking energy: -97.917 Base-Backbone interact. energy: -0.172 local terms energy: -109.915089 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -28.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -267.075721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.075721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.075721 (E_RNA) where: Base-Base interactions energy: -170.743 where: short stacking energy: -67.140 Base-Backbone interact. energy: -1.129 local terms energy: -95.203938 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -20.683 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -18.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -127.841640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.841640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.841640 (E_RNA) where: Base-Base interactions energy: -58.902 where: short stacking energy: -31.324 Base-Backbone interact. energy: 0.361 local terms energy: -69.300866 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -18.545 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -6.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -105.155723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.155723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.155723 (E_RNA) where: Base-Base interactions energy: -42.150 where: short stacking energy: -36.790 Base-Backbone interact. energy: 0.560 local terms energy: -63.565366 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -21.013 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -9.362 tors. eta vs tors. theta energy: 1.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -121.500353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.500353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.500353 (E_RNA) where: Base-Base interactions energy: -43.288 where: short stacking energy: -38.530 Base-Backbone interact. energy: -1.704 local terms energy: -76.508207 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -17.955 flat angles C4'-P-C4' energy: -19.185 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: 0.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -390.910311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.910311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.910311 (E_RNA) where: Base-Base interactions energy: -268.457 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.623 local terms energy: -121.830107 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -17.194 tors. eta vs tors. theta energy: -34.379 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: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -368.486470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.486470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.486470 (E_RNA) where: Base-Base interactions energy: -256.632 where: short stacking energy: -109.530 Base-Backbone interact. energy: 0.044 local terms energy: -111.898142 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -26.764 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: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -375.682421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.682421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.682421 (E_RNA) where: Base-Base interactions energy: -262.406 where: short stacking energy: -117.264 Base-Backbone interact. energy: -0.336 local terms energy: -112.940310 where: bonds (distance) C4'-P energy: -18.136 bonds (distance) P-C4' energy: -18.645 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -359.635061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.635061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.635061 (E_RNA) where: Base-Base interactions energy: -241.687 where: short stacking energy: -110.496 Base-Backbone interact. energy: -0.221 local terms energy: -117.726952 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -17.545 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: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -316.734729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.734729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.734729 (E_RNA) where: Base-Base interactions energy: -205.517 where: short stacking energy: -95.046 Base-Backbone interact. energy: -0.031 local terms energy: -111.186655 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -27.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -353.762739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.762739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.762739 (E_RNA) where: Base-Base interactions energy: -243.536 where: short stacking energy: -111.071 Base-Backbone interact. energy: -0.048 local terms energy: -110.178019 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -25.488 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -31.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -277.100799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.100799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.100799 (E_RNA) where: Base-Base interactions energy: -185.830 where: short stacking energy: -73.370 Base-Backbone interact. energy: -0.640 local terms energy: -90.630273 where: bonds (distance) C4'-P energy: -15.452 bonds (distance) P-C4' energy: -12.695 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -124.442586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.442586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.442586 (E_RNA) where: Base-Base interactions energy: -41.606 where: short stacking energy: -41.606 Base-Backbone interact. energy: -0.073 local terms energy: -82.763533 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -4.380 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: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -115.464953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.464953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.464953 (E_RNA) where: Base-Base interactions energy: -45.104 where: short stacking energy: -33.229 Base-Backbone interact. energy: 0.430 local terms energy: -70.790689 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -20.626 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: 2.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -105.980199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.980199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.980199 (E_RNA) where: Base-Base interactions energy: -43.380 where: short stacking energy: -40.165 Base-Backbone interact. energy: 0.599 local terms energy: -63.199806 where: bonds (distance) C4'-P energy: -15.333 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -6.944 tors. eta vs tors. theta energy: -6.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -393.544139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.544139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.544139 (E_RNA) where: Base-Base interactions energy: -269.576 where: short stacking energy: -122.620 Base-Backbone interact. energy: -0.101 local terms energy: -123.866646 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -373.977411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.977411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.977411 (E_RNA) where: Base-Base interactions energy: -256.222 where: short stacking energy: -116.992 Base-Backbone interact. energy: -0.294 local terms energy: -117.462257 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -36.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -376.564986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.564986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.564986 (E_RNA) where: Base-Base interactions energy: -253.623 where: short stacking energy: -115.112 Base-Backbone interact. energy: -0.102 local terms energy: -122.840071 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -27.003 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -34.891 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: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -362.804216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.804216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.804216 (E_RNA) where: Base-Base interactions energy: -248.378 where: short stacking energy: -112.487 Base-Backbone interact. energy: -0.262 local terms energy: -114.164518 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -20.768 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -35.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -314.033909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.033909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.033909 (E_RNA) where: Base-Base interactions energy: -218.110 where: short stacking energy: -94.796 Base-Backbone interact. energy: 0.196 local terms energy: -96.119630 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -8.729 flat angles C4'-P-C4' energy: -21.781 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -24.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -367.758456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.758456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.758456 (E_RNA) where: Base-Base interactions energy: -257.328 where: short stacking energy: -106.890 Base-Backbone interact. energy: -0.370 local terms energy: -110.060406 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -230.595767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.595767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.595767 (E_RNA) where: Base-Base interactions energy: -128.822 where: short stacking energy: -57.021 Base-Backbone interact. energy: -0.854 local terms energy: -100.919819 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -13.724 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: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -133.566109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.566109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.566109 (E_RNA) where: Base-Base interactions energy: -63.624 where: short stacking energy: -54.771 Base-Backbone interact. energy: -0.121 local terms energy: -69.821296 where: bonds (distance) C4'-P energy: -18.120 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -19.825 flat angles P-C4'-P energy: -8.794 tors. eta vs tors. theta energy: -2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -128.451927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.451927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.451927 (E_RNA) where: Base-Base interactions energy: -55.996 where: short stacking energy: -54.871 Base-Backbone interact. energy: 0.335 local terms energy: -72.791079 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -6.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -101.238431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.238431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.238431 (E_RNA) where: Base-Base interactions energy: -30.866 where: short stacking energy: -30.037 Base-Backbone interact. energy: -0.409 local terms energy: -69.963813 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -382.674224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.674224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.674224 (E_RNA) where: Base-Base interactions energy: -260.702 where: short stacking energy: -117.324 Base-Backbone interact. energy: -0.417 local terms energy: -121.555936 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -19.111 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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -389.487140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.487140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.487140 (E_RNA) where: Base-Base interactions energy: -268.817 where: short stacking energy: -118.511 Base-Backbone interact. energy: -0.503 local terms energy: -120.166875 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -21.903 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: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -383.351566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.351566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.351566 (E_RNA) where: Base-Base interactions energy: -266.112 where: short stacking energy: -122.178 Base-Backbone interact. energy: -0.371 local terms energy: -116.869058 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -347.880292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.880292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.880292 (E_RNA) where: Base-Base interactions energy: -232.221 where: short stacking energy: -99.793 Base-Backbone interact. energy: -0.415 local terms energy: -115.244470 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -26.716 flat angles P-C4'-P energy: -15.312 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -358.107986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.107986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.107986 (E_RNA) where: Base-Base interactions energy: -239.706 where: short stacking energy: -110.951 Base-Backbone interact. energy: -0.037 local terms energy: -118.364626 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -35.743 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: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -321.191672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.191672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.191672 (E_RNA) where: Base-Base interactions energy: -211.461 where: short stacking energy: -87.542 Base-Backbone interact. energy: -0.455 local terms energy: -109.275896 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -26.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -219.012701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.012701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.012701 (E_RNA) where: Base-Base interactions energy: -137.928 where: short stacking energy: -58.243 Base-Backbone interact. energy: -0.620 local terms energy: -80.465050 where: bonds (distance) C4'-P energy: -16.914 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -13.768 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: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -119.080039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.080039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.080039 (E_RNA) where: Base-Base interactions energy: -36.687 where: short stacking energy: -32.210 Base-Backbone interact. energy: -0.265 local terms energy: -82.128074 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -26.382 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -2.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -110.150611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.150611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.150611 (E_RNA) where: Base-Base interactions energy: -38.977 where: short stacking energy: -33.737 Base-Backbone interact. energy: -0.401 local terms energy: -70.773421 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -9.284 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: 10 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -111.567697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.567697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.567697 (E_RNA) where: Base-Base interactions energy: -53.514 where: short stacking energy: -44.499 Base-Backbone interact. energy: 0.607 local terms energy: -58.660559 where: bonds (distance) C4'-P energy: -14.322 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -17.067 flat angles P-C4'-P energy: -9.654 tors. eta vs tors. theta energy: -2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -393.296573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.296573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.296573 (E_RNA) where: Base-Base interactions energy: -265.817 where: short stacking energy: -118.154 Base-Backbone interact. energy: -0.724 local terms energy: -126.756099 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -26.568 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -385.378954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.378954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.378954 (E_RNA) where: Base-Base interactions energy: -258.435 where: short stacking energy: -115.208 Base-Backbone interact. energy: -0.010 local terms energy: -126.934460 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -379.022800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.022800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.022800 (E_RNA) where: Base-Base interactions energy: -254.239 where: short stacking energy: -115.512 Base-Backbone interact. energy: -0.002 local terms energy: -124.782351 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -33.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -370.867116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.867116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.867116 (E_RNA) where: Base-Base interactions energy: -250.948 where: short stacking energy: -108.252 Base-Backbone interact. energy: -0.047 local terms energy: -119.872393 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -364.197662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.197662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.197662 (E_RNA) where: Base-Base interactions energy: -245.123 where: short stacking energy: -108.016 Base-Backbone interact. energy: -0.030 local terms energy: -119.045085 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -26.475 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -311.658592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.658592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.658592 (E_RNA) where: Base-Base interactions energy: -199.136 where: short stacking energy: -96.973 Base-Backbone interact. energy: -0.429 local terms energy: -112.092781 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -23.732 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -29.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -256.150201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.150201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.150201 (E_RNA) where: Base-Base interactions energy: -165.612 where: short stacking energy: -80.517 Base-Backbone interact. energy: 0.455 local terms energy: -90.993391 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -14.511 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: 8, replica: 9 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -127.760068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.760068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.760068 (E_RNA) where: Base-Base interactions energy: -51.647 where: short stacking energy: -39.798 Base-Backbone interact. energy: -0.334 local terms energy: -75.779778 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -5.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -111.296610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.296610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.296610 (E_RNA) where: Base-Base interactions energy: -39.926 where: short stacking energy: -28.831 Base-Backbone interact. energy: 0.608 local terms energy: -71.978676 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -107.971611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.971611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.971611 (E_RNA) where: Base-Base interactions energy: -38.004 where: short stacking energy: -37.001 Base-Backbone interact. energy: -0.177 local terms energy: -69.791441 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: 3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -397.714873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.714873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.714873 (E_RNA) where: Base-Base interactions energy: -266.632 where: short stacking energy: -125.851 Base-Backbone interact. energy: -2.179 local terms energy: -128.903548 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -21.528 tors. eta vs tors. theta energy: -39.862 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: 7 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -381.621645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.621645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.621645 (E_RNA) where: Base-Base interactions energy: -259.797 where: short stacking energy: -116.219 Base-Backbone interact. energy: -0.005 local terms energy: -121.820316 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -378.253932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.253932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.253932 (E_RNA) where: Base-Base interactions energy: -257.120 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.009 local terms energy: -121.124980 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -33.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -371.793953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.793953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.793953 (E_RNA) where: Base-Base interactions energy: -262.723 where: short stacking energy: -112.469 Base-Backbone interact. energy: -0.885 local terms energy: -108.185175 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -12.382 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -321.169553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.169553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.169553 (E_RNA) where: Base-Base interactions energy: -214.766 where: short stacking energy: -97.820 Base-Backbone interact. energy: -0.559 local terms energy: -105.844395 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -13.157 tors. eta vs tors. theta energy: -25.161 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: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -349.810289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.810289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.810289 (E_RNA) where: Base-Base interactions energy: -238.423 where: short stacking energy: -103.667 Base-Backbone interact. energy: -0.050 local terms energy: -111.336835 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -14.168 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: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -294.730273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.730273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.730273 (E_RNA) where: Base-Base interactions energy: -199.525 where: short stacking energy: -74.736 Base-Backbone interact. energy: -0.718 local terms energy: -94.487135 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -14.730 flat angles P-C4'-P energy: -19.717 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: 8, replica: 9 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -123.910092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.910092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.910092 (E_RNA) where: Base-Base interactions energy: -51.138 where: short stacking energy: -41.398 Base-Backbone interact. energy: -0.199 local terms energy: -72.573466 where: bonds (distance) C4'-P energy: -15.927 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -115.735580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.735580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.735580 (E_RNA) where: Base-Base interactions energy: -46.285 where: short stacking energy: -38.377 Base-Backbone interact. energy: -1.474 local terms energy: -67.975684 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -20.202 flat angles P-C4'-P energy: -6.657 tors. eta vs tors. theta energy: 1.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -106.893988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.893988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.893988 (E_RNA) where: Base-Base interactions energy: -37.698 where: short stacking energy: -37.467 Base-Backbone interact. energy: -0.199 local terms energy: -68.997531 where: bonds (distance) C4'-P energy: -15.566 bonds (distance) P-C4' energy: -20.962 flat angles C4'-P-C4' energy: -19.971 flat angles P-C4'-P energy: -8.918 tors. eta vs tors. theta energy: -3.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -389.954275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.954275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.954275 (E_RNA) where: Base-Base interactions energy: -262.345 where: short stacking energy: -119.795 Base-Backbone interact. energy: -0.041 local terms energy: -127.568089 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -386.594294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.594294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.594294 (E_RNA) where: Base-Base interactions energy: -262.477 where: short stacking energy: -115.328 Base-Backbone interact. energy: -0.094 local terms energy: -124.022831 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.527 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -376.870585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.870585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.870585 (E_RNA) where: Base-Base interactions energy: -260.627 where: short stacking energy: -115.186 Base-Backbone interact. energy: -0.089 local terms energy: -116.154676 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -12.781 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: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -339.121244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.121244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.121244 (E_RNA) where: Base-Base interactions energy: -231.486 where: short stacking energy: -97.563 Base-Backbone interact. energy: -0.790 local terms energy: -106.845323 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -12.867 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: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -363.512946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.512946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.512946 (E_RNA) where: Base-Base interactions energy: -245.307 where: short stacking energy: -106.742 Base-Backbone interact. energy: 1.620 local terms energy: -119.826351 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -30.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -343.258702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.258702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.258702 (E_RNA) where: Base-Base interactions energy: -237.728 where: short stacking energy: -95.221 Base-Backbone interact. energy: -0.407 local terms energy: -105.124187 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -14.449 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: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -271.143849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.143849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.143849 (E_RNA) where: Base-Base interactions energy: -188.212 where: short stacking energy: -72.807 Base-Backbone interact. energy: 1.443 local terms energy: -84.374486 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -8.787 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -133.923427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.923427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.923427 (E_RNA) where: Base-Base interactions energy: -53.502 where: short stacking energy: -43.405 Base-Backbone interact. energy: -0.215 local terms energy: -80.206320 where: bonds (distance) C4'-P energy: -18.013 bonds (distance) P-C4' energy: -17.668 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -9.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -113.457416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.457416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.457416 (E_RNA) where: Base-Base interactions energy: -45.214 where: short stacking energy: -35.069 Base-Backbone interact. energy: -1.631 local terms energy: -66.611968 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -12.677 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: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -101.396040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.396040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.396040 (E_RNA) where: Base-Base interactions energy: -35.063 where: short stacking energy: -35.063 Base-Backbone interact. energy: -0.189 local terms energy: -66.144001 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -25.208 flat angles C4'-P-C4' energy: -15.168 flat angles P-C4'-P energy: -8.752 tors. eta vs tors. theta energy: -1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -395.141866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.141866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.141866 (E_RNA) where: Base-Base interactions energy: -262.775 where: short stacking energy: -112.539 Base-Backbone interact. energy: -0.612 local terms energy: -131.754349 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -385.886399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.886399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.886399 (E_RNA) where: Base-Base interactions energy: -258.198 where: short stacking energy: -110.739 Base-Backbone interact. energy: -0.285 local terms energy: -127.403699 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -35.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -377.957347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.957347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.957347 (E_RNA) where: Base-Base interactions energy: -254.900 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.035 local terms energy: -123.022871 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -37.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -322.696774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.696774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.696774 (E_RNA) where: Base-Base interactions energy: -221.035 where: short stacking energy: -86.865 Base-Backbone interact. energy: 1.665 local terms energy: -103.326302 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -15.538 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -25.217 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: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -361.457160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.457160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.457160 (E_RNA) where: Base-Base interactions energy: -247.154 where: short stacking energy: -106.534 Base-Backbone interact. energy: -0.005 local terms energy: -114.298352 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -13.805 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: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -360.003607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.003607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.003607 (E_RNA) where: Base-Base interactions energy: -242.257 where: short stacking energy: -114.361 Base-Backbone interact. energy: -1.020 local terms energy: -116.725846 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -224.354816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.354816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.354816 (E_RNA) where: Base-Base interactions energy: -142.928 where: short stacking energy: -52.054 Base-Backbone interact. energy: -0.291 local terms energy: -81.135218 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -19.562 flat angles P-C4'-P energy: -6.856 tors. eta vs tors. theta energy: -9.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -124.230955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.230955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.230955 (E_RNA) where: Base-Base interactions energy: -50.254 where: short stacking energy: -40.331 Base-Backbone interact. energy: -0.118 local terms energy: -73.859364 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -19.087 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -4.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -114.726058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.726058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.726058 (E_RNA) where: Base-Base interactions energy: -43.306 where: short stacking energy: -31.534 Base-Backbone interact. energy: -0.851 local terms energy: -70.569510 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -18.799 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: 0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -106.062546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.062546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.062546 (E_RNA) where: Base-Base interactions energy: -35.366 where: short stacking energy: -28.041 Base-Backbone interact. energy: -0.231 local terms energy: -70.465054 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -19.884 flat angles C4'-P-C4' energy: -18.470 flat angles P-C4'-P energy: -13.967 tors. eta vs tors. theta energy: 3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -387.659523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.659523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.659523 (E_RNA) where: Base-Base interactions energy: -259.685 where: short stacking energy: -114.890 Base-Backbone interact. energy: 1.041 local terms energy: -129.015010 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -19.630 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: 2, replica: 7 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -378.054426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.054426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.054426 (E_RNA) where: Base-Base interactions energy: -253.758 where: short stacking energy: -117.326 Base-Backbone interact. energy: -0.090 local terms energy: -124.206913 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -20.415 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: 3, replica: 1 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -381.364271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.364271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.364271 (E_RNA) where: Base-Base interactions energy: -254.878 where: short stacking energy: -118.359 Base-Backbone interact. energy: -0.229 local terms energy: -126.257417 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -38.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -368.676777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.676777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.676777 (E_RNA) where: Base-Base interactions energy: -251.679 where: short stacking energy: -123.282 Base-Backbone interact. energy: -0.039 local terms energy: -116.959538 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -17.577 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -35.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -316.998858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.998858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.998858 (E_RNA) where: Base-Base interactions energy: -205.062 where: short stacking energy: -87.361 Base-Backbone interact. energy: -0.192 local terms energy: -111.744733 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -14.047 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: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -341.801600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.801600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.801600 (E_RNA) where: Base-Base interactions energy: -231.018 where: short stacking energy: -98.395 Base-Backbone interact. energy: -0.207 local terms energy: -110.576489 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -26.954 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: 6 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -237.168967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.168967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.168967 (E_RNA) where: Base-Base interactions energy: -148.855 where: short stacking energy: -72.647 Base-Backbone interact. energy: -1.712 local terms energy: -86.601617 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -16.827 flat angles C4'-P-C4' energy: -20.657 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -16.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -122.916005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.916005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.916005 (E_RNA) where: Base-Base interactions energy: -53.915 where: short stacking energy: -43.211 Base-Backbone interact. energy: -0.371 local terms energy: -68.630459 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -15.459 flat angles P-C4'-P energy: -10.055 tors. eta vs tors. theta energy: -4.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -113.688485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.688485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.688485 (E_RNA) where: Base-Base interactions energy: -42.919 where: short stacking energy: -37.689 Base-Backbone interact. energy: -0.465 local terms energy: -70.303923 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -3.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -100.320918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.320918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.320918 (E_RNA) where: Base-Base interactions energy: -34.872 where: short stacking energy: -30.031 Base-Backbone interact. energy: -1.307 local terms energy: -64.141951 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: 7.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -383.105058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.105058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.105058 (E_RNA) where: Base-Base interactions energy: -259.848 where: short stacking energy: -115.288 Base-Backbone interact. energy: -0.340 local terms energy: -122.916983 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -27.961 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -391.629138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.629138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.629138 (E_RNA) where: Base-Base interactions energy: -268.203 where: short stacking energy: -125.895 Base-Backbone interact. energy: -0.053 local terms energy: -123.372690 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -22.786 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -38.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -378.801313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.801313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.801313 (E_RNA) where: Base-Base interactions energy: -258.159 where: short stacking energy: -111.639 Base-Backbone interact. energy: -0.011 local terms energy: -120.631533 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -34.786 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: 1 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -370.711328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.711328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.711328 (E_RNA) where: Base-Base interactions energy: -248.267 where: short stacking energy: -110.478 Base-Backbone interact. energy: 1.100 local terms energy: -123.544551 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -18.699 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: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -372.428304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.428304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.428304 (E_RNA) where: Base-Base interactions energy: -253.009 where: short stacking energy: -108.077 Base-Backbone interact. energy: 0.053 local terms energy: -119.472656 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -324.380071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.380071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.380071 (E_RNA) where: Base-Base interactions energy: -223.240 where: short stacking energy: -97.406 Base-Backbone interact. energy: -0.127 local terms energy: -101.013451 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -29.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -285.841474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.841474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.841474 (E_RNA) where: Base-Base interactions energy: -182.242 where: short stacking energy: -83.493 Base-Backbone interact. energy: -0.040 local terms energy: -103.559761 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -23.265 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: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -150.560046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.560046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.560046 (E_RNA) where: Base-Base interactions energy: -74.491 where: short stacking energy: -63.157 Base-Backbone interact. energy: 2.457 local terms energy: -78.525804 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -15.723 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -8.866 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -106.910191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.910191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.910191 (E_RNA) where: Base-Base interactions energy: -45.784 where: short stacking energy: -35.933 Base-Backbone interact. energy: 0.470 local terms energy: -61.596070 where: bonds (distance) C4'-P energy: -17.703 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -10.406 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: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -101.280583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.280583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.280583 (E_RNA) where: Base-Base interactions energy: -42.271 where: short stacking energy: -38.062 Base-Backbone interact. energy: 0.689 local terms energy: -59.697925 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -16.020 flat angles C4'-P-C4' energy: -14.326 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: 2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -389.720249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.720249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.720249 (E_RNA) where: Base-Base interactions energy: -264.036 where: short stacking energy: -119.959 Base-Backbone interact. energy: -0.006 local terms energy: -125.678616 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -23.703 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -396.371402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.371402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.371402 (E_RNA) where: Base-Base interactions energy: -269.548 where: short stacking energy: -123.761 Base-Backbone interact. energy: -0.018 local terms energy: -126.805187 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -23.587 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -375.296578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.296578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.296578 (E_RNA) where: Base-Base interactions energy: -255.595 where: short stacking energy: -117.237 Base-Backbone interact. energy: -0.670 local terms energy: -119.031422 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -378.987088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.987088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.987088 (E_RNA) where: Base-Base interactions energy: -252.144 where: short stacking energy: -113.024 Base-Backbone interact. energy: -0.019 local terms energy: -126.823801 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -337.718091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.718091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.718091 (E_RNA) where: Base-Base interactions energy: -223.617 where: short stacking energy: -99.361 Base-Backbone interact. energy: -0.424 local terms energy: -113.676323 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -27.688 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: 317 Temperature: 1.150000 Total energy: -317.397579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.397579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.397579 (E_RNA) where: Base-Base interactions energy: -205.572 where: short stacking energy: -95.280 Base-Backbone interact. energy: -0.099 local terms energy: -111.726737 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -28.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -281.815806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.815806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.815806 (E_RNA) where: Base-Base interactions energy: -181.246 where: short stacking energy: -77.524 Base-Backbone interact. energy: -1.067 local terms energy: -99.502907 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -16.697 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -20.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -119.775598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.775598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.775598 (E_RNA) where: Base-Base interactions energy: -52.277 where: short stacking energy: -52.277 Base-Backbone interact. energy: -0.184 local terms energy: -67.314737 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -16.942 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -6.322 tors. eta vs tors. theta energy: -9.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -114.146127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.146127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.146127 (E_RNA) where: Base-Base interactions energy: -41.465 where: short stacking energy: -41.261 Base-Backbone interact. energy: -0.149 local terms energy: -72.532691 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: 0.709 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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -104.190014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.190014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.190014 (E_RNA) where: Base-Base interactions energy: -47.431 where: short stacking energy: -42.684 Base-Backbone interact. energy: -0.423 local terms energy: -56.336237 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -7.922 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: 5.063 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: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -395.485610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.485610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.485610 (E_RNA) where: Base-Base interactions energy: -265.240 where: short stacking energy: -118.658 Base-Backbone interact. energy: -0.209 local terms energy: -130.036679 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -18.843 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: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -390.759706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.759706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.759706 (E_RNA) where: Base-Base interactions energy: -262.125 where: short stacking energy: -117.996 Base-Backbone interact. energy: -0.033 local terms energy: -128.601182 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -35.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -384.501152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.501152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.501152 (E_RNA) where: Base-Base interactions energy: -265.171 where: short stacking energy: -117.580 Base-Backbone interact. energy: -1.155 local terms energy: -118.174909 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -380.823635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.823635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.823635 (E_RNA) where: Base-Base interactions energy: -259.418 where: short stacking energy: -122.215 Base-Backbone interact. energy: -0.000 local terms energy: -121.405077 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -359.732802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.732802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.732802 (E_RNA) where: Base-Base interactions energy: -250.313 where: short stacking energy: -114.326 Base-Backbone interact. energy: -0.379 local terms energy: -109.040792 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -32.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -358.175354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.175354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.175354 (E_RNA) where: Base-Base interactions energy: -242.340 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.055 local terms energy: -115.779872 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -31.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -269.674301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.674301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.674301 (E_RNA) where: Base-Base interactions energy: -171.412 where: short stacking energy: -79.319 Base-Backbone interact. energy: -0.183 local terms energy: -98.079389 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -13.023 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: 9 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -127.219877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.219877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.219877 (E_RNA) where: Base-Base interactions energy: -49.966 where: short stacking energy: -42.710 Base-Backbone interact. energy: 0.244 local terms energy: -77.498748 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -20.398 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -3.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -121.328472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.328472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.328472 (E_RNA) where: Base-Base interactions energy: -41.894 where: short stacking energy: -25.319 Base-Backbone interact. energy: -0.652 local terms energy: -78.782422 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -117.814445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.814445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.814445 (E_RNA) where: Base-Base interactions energy: -44.946 where: short stacking energy: -39.734 Base-Backbone interact. energy: -0.583 local terms energy: -72.285952 where: bonds (distance) C4'-P energy: -17.562 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -13.767 flat angles P-C4'-P energy: -10.540 tors. eta vs tors. theta energy: -7.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -393.225560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.225560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.225560 (E_RNA) where: Base-Base interactions energy: -264.746 where: short stacking energy: -126.176 Base-Backbone interact. energy: -0.016 local terms energy: -128.463935 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.261 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: 2, replica: 8 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -378.754315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.754315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.754315 (E_RNA) where: Base-Base interactions energy: -252.870 where: short stacking energy: -115.853 Base-Backbone interact. energy: -0.755 local terms energy: -125.129904 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -17.964 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: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -373.223242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.223242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.223242 (E_RNA) where: Base-Base interactions energy: -250.274 where: short stacking energy: -113.132 Base-Backbone interact. energy: -0.004 local terms energy: -122.946029 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -35.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -362.999019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.999019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.999019 (E_RNA) where: Base-Base interactions energy: -247.535 where: short stacking energy: -101.471 Base-Backbone interact. energy: 1.629 local terms energy: -117.092826 where: bonds (distance) C4'-P energy: -20.789 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -366.553221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.553221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.553221 (E_RNA) where: Base-Base interactions energy: -243.001 where: short stacking energy: -114.157 Base-Backbone interact. energy: -0.095 local terms energy: -123.457357 where: bonds (distance) C4'-P energy: -19.160 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -36.685 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -359.224121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.224121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.224121 (E_RNA) where: Base-Base interactions energy: -246.600 where: short stacking energy: -113.151 Base-Backbone interact. energy: -0.134 local terms energy: -112.490130 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -273.958047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.958047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.958047 (E_RNA) where: Base-Base interactions energy: -180.868 where: short stacking energy: -79.366 Base-Backbone interact. energy: -0.246 local terms energy: -92.843686 where: bonds (distance) C4'-P energy: -14.582 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -18.608 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -21.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -134.900524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.900524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.900524 (E_RNA) where: Base-Base interactions energy: -52.598 where: short stacking energy: -50.450 Base-Backbone interact. energy: -0.836 local terms energy: -81.467012 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -5.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -119.455252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.455252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.455252 (E_RNA) where: Base-Base interactions energy: -43.051 where: short stacking energy: -40.475 Base-Backbone interact. energy: -0.174 local terms energy: -76.230159 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -12.459 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -111.852957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.852957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.852957 (E_RNA) where: Base-Base interactions energy: -45.512 where: short stacking energy: -36.474 Base-Backbone interact. energy: -0.026 local terms energy: -66.314934 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -10.607 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: -9.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -381.047996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.047996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.047996 (E_RNA) where: Base-Base interactions energy: -257.576 where: short stacking energy: -118.627 Base-Backbone interact. energy: -2.116 local terms energy: -121.356122 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -26.016 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -383.324354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.324354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.324354 (E_RNA) where: Base-Base interactions energy: -258.565 where: short stacking energy: -115.497 Base-Backbone interact. energy: -0.214 local terms energy: -124.544888 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -380.618661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.618661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.618661 (E_RNA) where: Base-Base interactions energy: -261.537 where: short stacking energy: -119.917 Base-Backbone interact. energy: -0.009 local terms energy: -119.072901 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -35.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -372.296405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.296405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.296405 (E_RNA) where: Base-Base interactions energy: -259.180 where: short stacking energy: -118.676 Base-Backbone interact. energy: -0.584 local terms energy: -112.533087 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -360.700530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.700530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.700530 (E_RNA) where: Base-Base interactions energy: -248.762 where: short stacking energy: -108.043 Base-Backbone interact. energy: -0.101 local terms energy: -111.837557 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -21.099 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -358.218419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.218419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.218419 (E_RNA) where: Base-Base interactions energy: -246.550 where: short stacking energy: -105.678 Base-Backbone interact. energy: -0.007 local terms energy: -111.660991 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -34.751 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: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -251.875833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.875833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.875833 (E_RNA) where: Base-Base interactions energy: -147.488 where: short stacking energy: -70.703 Base-Backbone interact. energy: -0.167 local terms energy: -104.220862 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -19.752 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: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -135.233681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.233681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.233681 (E_RNA) where: Base-Base interactions energy: -44.712 where: short stacking energy: -42.457 Base-Backbone interact. energy: -0.087 local terms energy: -90.434697 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -17.505 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: 10 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -116.981499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.981499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.981499 (E_RNA) where: Base-Base interactions energy: -44.048 where: short stacking energy: -41.713 Base-Backbone interact. energy: -0.693 local terms energy: -72.240618 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -10.774 tors. eta vs tors. theta energy: -3.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -107.135147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.135147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.135147 (E_RNA) where: Base-Base interactions energy: -45.895 where: short stacking energy: -38.123 Base-Backbone interact. energy: -1.183 local terms energy: -60.056967 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -17.736 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -6.672 tors. eta vs tors. theta energy: 1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -394.882571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.882571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.882571 (E_RNA) where: Base-Base interactions energy: -265.554 where: short stacking energy: -123.803 Base-Backbone interact. energy: 0.048 local terms energy: -129.376223 where: bonds (distance) C4'-P energy: -22.969 bonds (distance) P-C4' energy: -25.735 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -385.997882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.997882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.997882 (E_RNA) where: Base-Base interactions energy: -258.737 where: short stacking energy: -108.311 Base-Backbone interact. energy: -0.145 local terms energy: -127.116125 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -37.119 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -373.747795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.747795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.747795 (E_RNA) where: Base-Base interactions energy: -250.576 where: short stacking energy: -111.303 Base-Backbone interact. energy: -0.023 local terms energy: -123.148879 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -32.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -372.901987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.901987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.901987 (E_RNA) where: Base-Base interactions energy: -260.930 where: short stacking energy: -122.882 Base-Backbone interact. energy: -0.597 local terms energy: -111.375543 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -18.325 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -12.310 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: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -362.612720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.612720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.612720 (E_RNA) where: Base-Base interactions energy: -244.154 where: short stacking energy: -105.873 Base-Backbone interact. energy: -0.132 local terms energy: -118.326964 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -33.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -370.982440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.982440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.982440 (E_RNA) where: Base-Base interactions energy: -256.204 where: short stacking energy: -120.839 Base-Backbone interact. energy: -0.044 local terms energy: -114.734697 where: bonds (distance) C4'-P energy: -18.083 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -15.117 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -237.187573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.187573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.187573 (E_RNA) where: Base-Base interactions energy: -145.680 where: short stacking energy: -63.690 Base-Backbone interact. energy: -0.277 local terms energy: -91.230657 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -18.258 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -12.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -122.675438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.675438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.675438 (E_RNA) where: Base-Base interactions energy: -47.603 where: short stacking energy: -44.801 Base-Backbone interact. energy: 0.403 local terms energy: -75.475442 where: bonds (distance) C4'-P energy: -17.664 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -17.884 flat angles P-C4'-P energy: -14.592 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -119.128925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.128925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.128925 (E_RNA) where: Base-Base interactions energy: -39.081 where: short stacking energy: -39.131 Base-Backbone interact. energy: -0.146 local terms energy: -79.902605 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -21.679 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -113.281426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.281426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.281426 (E_RNA) where: Base-Base interactions energy: -43.264 where: short stacking energy: -35.286 Base-Backbone interact. energy: -0.441 local terms energy: -69.576695 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -10.875 tors. eta vs tors. theta energy: -3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -395.763169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.763169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.763169 (E_RNA) where: Base-Base interactions energy: -267.480 where: short stacking energy: -125.724 Base-Backbone interact. energy: -0.034 local terms energy: -128.249099 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -28.564 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -35.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -381.141007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.141007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.141007 (E_RNA) where: Base-Base interactions energy: -263.387 where: short stacking energy: -112.770 Base-Backbone interact. energy: -0.005 local terms energy: -117.748887 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -363.639105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.639105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.639105 (E_RNA) where: Base-Base interactions energy: -244.216 where: short stacking energy: -102.603 Base-Backbone interact. energy: -0.081 local terms energy: -119.341631 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -20.034 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -36.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -372.531826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.531826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.531826 (E_RNA) where: Base-Base interactions energy: -253.718 where: short stacking energy: -116.417 Base-Backbone interact. energy: -0.001 local terms energy: -118.813074 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -362.780651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.780651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.780651 (E_RNA) where: Base-Base interactions energy: -247.991 where: short stacking energy: -113.862 Base-Backbone interact. energy: -0.701 local terms energy: -114.089305 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -19.469 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: 6, replica: 7 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -342.534762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.534762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.534762 (E_RNA) where: Base-Base interactions energy: -233.736 where: short stacking energy: -100.208 Base-Backbone interact. energy: -0.106 local terms energy: -108.692600 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -16.746 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: 7, replica: 6 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -237.576109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.576109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.576109 (E_RNA) where: Base-Base interactions energy: -142.959 where: short stacking energy: -66.790 Base-Backbone interact. energy: -1.335 local terms energy: -93.282089 where: bonds (distance) C4'-P energy: -16.610 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -16.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -144.445797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.445797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.445797 (E_RNA) where: Base-Base interactions energy: -72.719 where: short stacking energy: -43.202 Base-Backbone interact. energy: 0.536 local terms energy: -72.262644 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -17.096 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -110.739166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.739166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.739166 (E_RNA) where: Base-Base interactions energy: -32.365 where: short stacking energy: -25.063 Base-Backbone interact. energy: -0.329 local terms energy: -78.045947 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -0.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -108.380739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.380739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.380739 (E_RNA) where: Base-Base interactions energy: -36.483 where: short stacking energy: -30.226 Base-Backbone interact. energy: -1.269 local terms energy: -70.628141 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -16.457 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: 3.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -394.999779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.999779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.999779 (E_RNA) where: Base-Base interactions energy: -267.009 where: short stacking energy: -126.727 Base-Backbone interact. energy: -0.038 local terms energy: -127.952784 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -382.383877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.383877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.383877 (E_RNA) where: Base-Base interactions energy: -261.450 where: short stacking energy: -119.444 Base-Backbone interact. energy: -0.367 local terms energy: -120.566423 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -23.280 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -385.537416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.537416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.537416 (E_RNA) where: Base-Base interactions energy: -261.642 where: short stacking energy: -111.251 Base-Backbone interact. energy: -0.100 local terms energy: -123.795484 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -32.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -375.334925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.334925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.334925 (E_RNA) where: Base-Base interactions energy: -257.911 where: short stacking energy: -118.852 Base-Backbone interact. energy: -0.495 local terms energy: -116.928649 where: bonds (distance) C4'-P energy: -16.611 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -15.962 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: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -378.359478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.359478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.359478 (E_RNA) where: Base-Base interactions energy: -261.034 where: short stacking energy: -112.889 Base-Backbone interact. energy: -0.391 local terms energy: -116.933837 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -16.894 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: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -358.902951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.902951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.902951 (E_RNA) where: Base-Base interactions energy: -246.925 where: short stacking energy: -105.346 Base-Backbone interact. energy: -0.067 local terms energy: -111.911462 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -20.466 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -280.067268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.067268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.067268 (E_RNA) where: Base-Base interactions energy: -175.886 where: short stacking energy: -80.407 Base-Backbone interact. energy: -0.630 local terms energy: -103.551801 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -24.081 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: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -131.947579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.947579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.947579 (E_RNA) where: Base-Base interactions energy: -40.799 where: short stacking energy: -40.637 Base-Backbone interact. energy: 0.610 local terms energy: -91.758789 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -11.386 tors. eta vs tors. theta energy: -10.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -113.210707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.210707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.210707 (E_RNA) where: Base-Base interactions energy: -39.564 where: short stacking energy: -25.977 Base-Backbone interact. energy: -0.263 local terms energy: -73.383057 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -17.635 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: 1.917 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: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -108.070624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.070624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.070624 (E_RNA) where: Base-Base interactions energy: -38.174 where: short stacking energy: -32.385 Base-Backbone interact. energy: -0.358 local terms energy: -69.538716 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -10.728 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -389.607380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.607380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.607380 (E_RNA) where: Base-Base interactions energy: -259.403 where: short stacking energy: -110.871 Base-Backbone interact. energy: -0.000 local terms energy: -130.203820 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -22.902 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -385.000022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.000022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.000022 (E_RNA) where: Base-Base interactions energy: -260.150 where: short stacking energy: -114.278 Base-Backbone interact. energy: -0.054 local terms energy: -124.796657 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -19.261 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: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -379.626895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.626895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.626895 (E_RNA) where: Base-Base interactions energy: -260.192 where: short stacking energy: -119.143 Base-Backbone interact. energy: -0.001 local terms energy: -119.434173 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -17.474 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: 4, replica: 4 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -376.800744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.800744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.800744 (E_RNA) where: Base-Base interactions energy: -263.043 where: short stacking energy: -115.223 Base-Backbone interact. energy: -0.217 local terms energy: -113.540567 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -22.664 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -10.808 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -362.775318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.775318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.775318 (E_RNA) where: Base-Base interactions energy: -251.820 where: short stacking energy: -113.741 Base-Backbone interact. energy: -0.296 local terms energy: -110.659420 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -348.054060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.054060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.054060 (E_RNA) where: Base-Base interactions energy: -232.255 where: short stacking energy: -104.448 Base-Backbone interact. energy: -0.091 local terms energy: -115.708033 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -269.532208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.532208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.532208 (E_RNA) where: Base-Base interactions energy: -183.465 where: short stacking energy: -78.207 Base-Backbone interact. energy: -0.092 local terms energy: -85.974986 where: bonds (distance) C4'-P energy: -14.103 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: -17.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -112.092256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.092256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.092256 (E_RNA) where: Base-Base interactions energy: -46.174 where: short stacking energy: -25.610 Base-Backbone interact. energy: -0.168 local terms energy: -65.750119 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -9.396 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -1.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -107.035366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.035366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.035366 (E_RNA) where: Base-Base interactions energy: -35.665 where: short stacking energy: -33.002 Base-Backbone interact. energy: -0.350 local terms energy: -71.020274 where: bonds (distance) C4'-P energy: -18.504 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -12.283 tors. eta vs tors. theta energy: 1.464 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: 10, replica: 9 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -110.244922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.244922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.244922 (E_RNA) where: Base-Base interactions energy: -38.180 where: short stacking energy: -29.031 Base-Backbone interact. energy: 0.661 local terms energy: -72.726474 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -14.609 flat angles P-C4'-P energy: -11.705 tors. eta vs tors. theta energy: -1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -392.073278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.073278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.073278 (E_RNA) where: Base-Base interactions energy: -260.248 where: short stacking energy: -120.554 Base-Backbone interact. energy: 0.567 local terms energy: -132.392378 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -394.717277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.717277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.717277 (E_RNA) where: Base-Base interactions energy: -266.045 where: short stacking energy: -118.498 Base-Backbone interact. energy: -0.633 local terms energy: -128.039532 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -21.508 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: 3, replica: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -385.400874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.400874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.400874 (E_RNA) where: Base-Base interactions energy: -263.553 where: short stacking energy: -120.470 Base-Backbone interact. energy: -2.220 local terms energy: -119.628356 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -363.787813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.787813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.787813 (E_RNA) where: Base-Base interactions energy: -248.157 where: short stacking energy: -108.029 Base-Backbone interact. energy: -0.279 local terms energy: -115.352260 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -26.789 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -353.979279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.979279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.979279 (E_RNA) where: Base-Base interactions energy: -247.983 where: short stacking energy: -110.497 Base-Backbone interact. energy: -0.005 local terms energy: -105.991162 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -369.306844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.306844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.306844 (E_RNA) where: Base-Base interactions energy: -250.474 where: short stacking energy: -109.357 Base-Backbone interact. energy: -0.021 local terms energy: -118.811879 where: bonds (distance) C4'-P energy: -21.103 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -284.550554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.550554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.550554 (E_RNA) where: Base-Base interactions energy: -181.757 where: short stacking energy: -76.420 Base-Backbone interact. energy: -1.590 local terms energy: -101.203260 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -19.614 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -117.688477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.688477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.688477 (E_RNA) where: Base-Base interactions energy: -49.525 where: short stacking energy: -29.167 Base-Backbone interact. energy: -1.754 local terms energy: -66.409363 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -9.628 tors. eta vs tors. theta energy: -3.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -113.252628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.252628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.252628 (E_RNA) where: Base-Base interactions energy: -33.479 where: short stacking energy: -33.479 Base-Backbone interact. energy: 0.041 local terms energy: -79.814582 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -116.414584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.414584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.414584 (E_RNA) where: Base-Base interactions energy: -43.012 where: short stacking energy: -41.514 Base-Backbone interact. energy: -0.330 local terms energy: -73.073090 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -19.698 flat angles C4'-P-C4' energy: -19.557 flat angles P-C4'-P energy: -8.606 tors. eta vs tors. theta energy: -6.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -396.093016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.093016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.093016 (E_RNA) where: Base-Base interactions energy: -274.607 where: short stacking energy: -120.839 Base-Backbone interact. energy: -0.001 local terms energy: -121.485512 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -390.347064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.347064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.347064 (E_RNA) where: Base-Base interactions energy: -260.974 where: short stacking energy: -113.642 Base-Backbone interact. energy: -2.370 local terms energy: -127.002605 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -378.368663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.368663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.368663 (E_RNA) where: Base-Base interactions energy: -263.936 where: short stacking energy: -115.465 Base-Backbone interact. energy: -0.008 local terms energy: -114.424227 where: bonds (distance) C4'-P energy: -13.850 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -25.535 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -36.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -366.959622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.959622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.959622 (E_RNA) where: Base-Base interactions energy: -250.780 where: short stacking energy: -104.281 Base-Backbone interact. energy: -0.003 local terms energy: -116.176255 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -19.955 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -34.051 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: 326 Temperature: 1.100000 Total energy: -363.535467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.535467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.535467 (E_RNA) where: Base-Base interactions energy: -241.287 where: short stacking energy: -107.919 Base-Backbone interact. energy: -0.247 local terms energy: -122.000912 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -18.197 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: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -359.624599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.624599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.624599 (E_RNA) where: Base-Base interactions energy: -240.721 where: short stacking energy: -107.858 Base-Backbone interact. energy: -0.293 local terms energy: -118.611406 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -311.568251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.568251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.568251 (E_RNA) where: Base-Base interactions energy: -213.924 where: short stacking energy: -86.031 Base-Backbone interact. energy: -1.002 local terms energy: -96.642865 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -26.824 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: 326 Temperature: 1.250000 Total energy: -116.264426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.264426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.264426 (E_RNA) where: Base-Base interactions energy: -37.866 where: short stacking energy: -33.784 Base-Backbone interact. energy: -1.061 local terms energy: -77.337202 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -19.642 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -0.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -110.159221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.159221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.159221 (E_RNA) where: Base-Base interactions energy: -47.329 where: short stacking energy: -30.638 Base-Backbone interact. energy: -0.211 local terms energy: -62.619516 where: bonds (distance) C4'-P energy: -9.251 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: 1.638 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: 326 Temperature: 1.350000 Total energy: -113.240388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.240388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.240388 (E_RNA) where: Base-Base interactions energy: -44.092 where: short stacking energy: -35.375 Base-Backbone interact. energy: 1.863 local terms energy: -71.011397 where: bonds (distance) C4'-P energy: -17.013 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -14.548 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -4.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -398.778703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.778703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.778703 (E_RNA) where: Base-Base interactions energy: -271.535 where: short stacking energy: -127.882 Base-Backbone interact. energy: -0.058 local terms energy: -127.185604 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -23.593 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -391.555015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.555015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.555015 (E_RNA) where: Base-Base interactions energy: -263.659 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.799 local terms energy: -127.096756 where: bonds (distance) C4'-P energy: -25.150 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -25.930 flat angles P-C4'-P energy: -18.557 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: 3, replica: 8 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -377.222406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.222406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.222406 (E_RNA) where: Base-Base interactions energy: -253.473 where: short stacking energy: -110.350 Base-Backbone interact. energy: -0.033 local terms energy: -123.716640 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -367.942813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.942813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.942813 (E_RNA) where: Base-Base interactions energy: -246.715 where: short stacking energy: -117.990 Base-Backbone interact. energy: -1.190 local terms energy: -120.037751 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -368.116337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.116337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.116337 (E_RNA) where: Base-Base interactions energy: -245.879 where: short stacking energy: -118.238 Base-Backbone interact. energy: -0.156 local terms energy: -122.081007 where: bonds (distance) C4'-P energy: -21.905 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -15.202 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: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -351.244635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.244635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.244635 (E_RNA) where: Base-Base interactions energy: -240.070 where: short stacking energy: -106.949 Base-Backbone interact. energy: -0.186 local terms energy: -110.988418 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -17.089 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: 7, replica: 6 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -285.419233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.419233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.419233 (E_RNA) where: Base-Base interactions energy: -189.852 where: short stacking energy: -81.636 Base-Backbone interact. energy: -0.010 local terms energy: -95.557245 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -21.228 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -21.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -124.411240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.411240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.411240 (E_RNA) where: Base-Base interactions energy: -47.036 where: short stacking energy: -34.747 Base-Backbone interact. energy: -0.050 local terms energy: -77.325138 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -23.977 flat angles C4'-P-C4' energy: -16.116 flat angles P-C4'-P energy: -10.818 tors. eta vs tors. theta energy: -1.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -124.795318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.795318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.795318 (E_RNA) where: Base-Base interactions energy: -50.695 where: short stacking energy: -39.902 Base-Backbone interact. energy: 1.143 local terms energy: -75.242557 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -19.708 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -2.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -104.050129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.050129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.050129 (E_RNA) where: Base-Base interactions energy: -38.596 where: short stacking energy: -32.071 Base-Backbone interact. energy: 0.084 local terms energy: -65.537842 where: bonds (distance) C4'-P energy: -13.707 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -18.680 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: 4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -392.060547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.060547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.060547 (E_RNA) where: Base-Base interactions energy: -265.652 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.018 local terms energy: -126.390450 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -21.324 flat angles C4'-P-C4' energy: -29.225 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -379.610838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.610838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.610838 (E_RNA) where: Base-Base interactions energy: -261.813 where: short stacking energy: -117.411 Base-Backbone interact. energy: -0.045 local terms energy: -117.752857 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -15.306 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: 3, replica: 3 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -378.859103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.859103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.859103 (E_RNA) where: Base-Base interactions energy: -262.459 where: short stacking energy: -110.759 Base-Backbone interact. energy: -0.380 local terms energy: -116.020366 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -16.611 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -361.605940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.605940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.605940 (E_RNA) where: Base-Base interactions energy: -245.790 where: short stacking energy: -117.695 Base-Backbone interact. energy: -0.474 local terms energy: -115.341812 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -15.089 flat angles C4'-P-C4' energy: -27.848 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -34.758 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: 2 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -337.972007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.972007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.972007 (E_RNA) where: Base-Base interactions energy: -230.914 where: short stacking energy: -103.124 Base-Backbone interact. energy: -0.122 local terms energy: -106.936485 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: -31.237 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: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -359.191550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.191550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.191550 (E_RNA) where: Base-Base interactions energy: -247.158 where: short stacking energy: -109.090 Base-Backbone interact. energy: -0.042 local terms energy: -111.991545 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -20.073 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -34.960 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: 7, replica: 6 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -269.823932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.823932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.823932 (E_RNA) where: Base-Base interactions energy: -176.315 where: short stacking energy: -74.043 Base-Backbone interact. energy: 0.126 local terms energy: -93.634929 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -21.062 flat angles C4'-P-C4' energy: -18.763 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -18.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -120.893291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.893291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.893291 (E_RNA) where: Base-Base interactions energy: -43.600 where: short stacking energy: -42.597 Base-Backbone interact. energy: -0.075 local terms energy: -77.218723 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -16.674 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: -8.355 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: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -114.138650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.138650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.138650 (E_RNA) where: Base-Base interactions energy: -49.242 where: short stacking energy: -24.176 Base-Backbone interact. energy: 0.298 local terms energy: -65.195187 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: 10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -144.710090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.710090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.710090 (E_RNA) where: Base-Base interactions energy: -76.723 where: short stacking energy: -38.918 Base-Backbone interact. energy: 0.391 local terms energy: -68.377815 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -9.815 flat angles P-C4'-P energy: -15.632 tors. eta vs tors. theta energy: -8.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -389.032664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.032664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.032664 (E_RNA) where: Base-Base interactions energy: -262.591 where: short stacking energy: -114.941 Base-Backbone interact. energy: -0.092 local terms energy: -126.349252 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -25.645 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -376.913889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.913889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.913889 (E_RNA) where: Base-Base interactions energy: -256.745 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.014 local terms energy: -120.154736 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -375.663607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.663607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.663607 (E_RNA) where: Base-Base interactions energy: -251.700 where: short stacking energy: -117.658 Base-Backbone interact. energy: -0.498 local terms energy: -123.466280 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -352.892087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.892087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.892087 (E_RNA) where: Base-Base interactions energy: -242.908 where: short stacking energy: -110.782 Base-Backbone interact. energy: -0.792 local terms energy: -109.191923 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -31.008 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: 8 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -359.858545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.858545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.858545 (E_RNA) where: Base-Base interactions energy: -245.168 where: short stacking energy: -112.039 Base-Backbone interact. energy: -0.021 local terms energy: -114.669176 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -356.514383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.514383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.514383 (E_RNA) where: Base-Base interactions energy: -233.804 where: short stacking energy: -103.574 Base-Backbone interact. energy: 0.454 local terms energy: -123.164511 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -19.611 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: 7, replica: 6 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -259.543089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.543089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.543089 (E_RNA) where: Base-Base interactions energy: -162.372 where: short stacking energy: -74.151 Base-Backbone interact. energy: -0.024 local terms energy: -97.146888 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -16.504 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -18.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -113.856480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.856480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.856480 (E_RNA) where: Base-Base interactions energy: -42.134 where: short stacking energy: -41.473 Base-Backbone interact. energy: -0.186 local terms energy: -71.537170 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: 0.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -124.663671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.663671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.663671 (E_RNA) where: Base-Base interactions energy: -40.978 where: short stacking energy: -37.576 Base-Backbone interact. energy: -0.201 local terms energy: -83.484619 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -11.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -137.357929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.357929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.357929 (E_RNA) where: Base-Base interactions energy: -66.194 where: short stacking energy: -30.506 Base-Backbone interact. energy: -0.427 local terms energy: -70.736635 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -18.994 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -12.583 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -389.769024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.769024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.769024 (E_RNA) where: Base-Base interactions energy: -261.150 where: short stacking energy: -121.029 Base-Backbone interact. energy: -0.024 local terms energy: -128.595846 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -35.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -381.936252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.936252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.936252 (E_RNA) where: Base-Base interactions energy: -260.355 where: short stacking energy: -114.511 Base-Backbone interact. energy: -1.393 local terms energy: -120.188679 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -20.299 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -36.722 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: 3, replica: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -384.226220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.226220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.226220 (E_RNA) where: Base-Base interactions energy: -268.915 where: short stacking energy: -115.341 Base-Backbone interact. energy: -0.015 local terms energy: -115.296428 where: bonds (distance) C4'-P energy: -17.115 bonds (distance) P-C4' energy: -18.329 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -17.370 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: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -374.444377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.444377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.444377 (E_RNA) where: Base-Base interactions energy: -250.543 where: short stacking energy: -114.658 Base-Backbone interact. energy: -0.505 local terms energy: -123.396035 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -38.599 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: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -358.537065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.537065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.537065 (E_RNA) where: Base-Base interactions energy: -242.792 where: short stacking energy: -108.451 Base-Backbone interact. energy: -0.166 local terms energy: -115.579681 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -343.878920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.878920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.878920 (E_RNA) where: Base-Base interactions energy: -232.095 where: short stacking energy: -98.824 Base-Backbone interact. energy: -0.295 local terms energy: -111.488850 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -22.057 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -30.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -260.420777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.420777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.420777 (E_RNA) where: Base-Base interactions energy: -167.801 where: short stacking energy: -70.421 Base-Backbone interact. energy: -0.257 local terms energy: -92.363019 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -123.555666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.555666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.555666 (E_RNA) where: Base-Base interactions energy: -53.346 where: short stacking energy: -51.997 Base-Backbone interact. energy: -0.184 local terms energy: -70.025421 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -14.051 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -113.429588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.429588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.429588 (E_RNA) where: Base-Base interactions energy: -36.408 where: short stacking energy: -29.345 Base-Backbone interact. energy: -1.078 local terms energy: -75.943989 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -15.960 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -7.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -107.725578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.725578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.725578 (E_RNA) where: Base-Base interactions energy: -43.200 where: short stacking energy: -20.956 Base-Backbone interact. energy: -1.316 local terms energy: -63.209616 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -17.143 flat angles C4'-P-C4' energy: -14.163 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -385.286934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.286934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.286934 (E_RNA) where: Base-Base interactions energy: -257.916 where: short stacking energy: -118.000 Base-Backbone interact. energy: -0.510 local terms energy: -126.860460 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -393.979783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.979783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.979783 (E_RNA) where: Base-Base interactions energy: -271.634 where: short stacking energy: -126.697 Base-Backbone interact. energy: -0.014 local terms energy: -122.332164 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -38.647 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: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -361.870477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.870477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.870477 (E_RNA) where: Base-Base interactions energy: -251.136 where: short stacking energy: -108.599 Base-Backbone interact. energy: -0.127 local terms energy: -110.607983 where: bonds (distance) C4'-P energy: -15.234 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -33.188 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: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -366.928157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.928157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.928157 (E_RNA) where: Base-Base interactions energy: -245.957 where: short stacking energy: -108.525 Base-Backbone interact. energy: 0.029 local terms energy: -121.001132 where: bonds (distance) C4'-P energy: -19.135 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -368.505652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.505652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.505652 (E_RNA) where: Base-Base interactions energy: -241.968 where: short stacking energy: -112.688 Base-Backbone interact. energy: -0.000 local terms energy: -126.537079 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -365.018861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.018861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.018861 (E_RNA) where: Base-Base interactions energy: -245.867 where: short stacking energy: -104.355 Base-Backbone interact. energy: -0.685 local terms energy: -118.467200 where: bonds (distance) C4'-P energy: -20.989 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -18.805 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: 7, replica: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -283.310687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.310687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.310687 (E_RNA) where: Base-Base interactions energy: -180.495 where: short stacking energy: -85.261 Base-Backbone interact. energy: -0.064 local terms energy: -102.751632 where: bonds (distance) C4'-P energy: -15.291 bonds (distance) P-C4' energy: -24.083 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -17.278 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: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -120.192643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.192643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.192643 (E_RNA) where: Base-Base interactions energy: -56.636 where: short stacking energy: -55.497 Base-Backbone interact. energy: -0.177 local terms energy: -63.379063 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -9.164 flat angles P-C4'-P energy: -7.835 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: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -118.052062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.052062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.052062 (E_RNA) where: Base-Base interactions energy: -46.471 where: short stacking energy: -42.481 Base-Backbone interact. energy: 1.102 local terms energy: -72.682570 where: bonds (distance) C4'-P energy: -20.706 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -20.122 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -4.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -116.716939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.716939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.716939 (E_RNA) where: Base-Base interactions energy: -55.198 where: short stacking energy: -41.671 Base-Backbone interact. energy: -0.378 local terms energy: -61.141285 where: bonds (distance) C4'-P energy: -13.656 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -8.721 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -2.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -389.524728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.524728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.524728 (E_RNA) where: Base-Base interactions energy: -264.283 where: short stacking energy: -116.938 Base-Backbone interact. energy: -0.727 local terms energy: -124.514492 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -381.527735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.527735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.527735 (E_RNA) where: Base-Base interactions energy: -256.652 where: short stacking energy: -112.960 Base-Backbone interact. energy: -0.519 local terms energy: -124.356225 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -17.017 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: 3, replica: 7 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -379.944572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.944572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.944572 (E_RNA) where: Base-Base interactions energy: -252.624 where: short stacking energy: -119.082 Base-Backbone interact. energy: -0.007 local terms energy: -127.313439 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -20.828 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -364.435275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.435275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.435275 (E_RNA) where: Base-Base interactions energy: -246.336 where: short stacking energy: -107.788 Base-Backbone interact. energy: -0.050 local terms energy: -118.049055 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -18.961 flat angles C4'-P-C4' energy: -25.227 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -364.296989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.296989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.296989 (E_RNA) where: Base-Base interactions energy: -243.039 where: short stacking energy: -109.197 Base-Backbone interact. energy: 0.080 local terms energy: -121.337867 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -358.350025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.350025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.350025 (E_RNA) where: Base-Base interactions energy: -250.466 where: short stacking energy: -105.343 Base-Backbone interact. energy: -0.003 local terms energy: -107.881226 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -23.808 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -30.768 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: 6 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -272.177693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.177693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.177693 (E_RNA) where: Base-Base interactions energy: -185.188 where: short stacking energy: -84.598 Base-Backbone interact. energy: 1.621 local terms energy: -88.610180 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -14.569 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: -23.971 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -134.104936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.104936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.104936 (E_RNA) where: Base-Base interactions energy: -49.267 where: short stacking energy: -48.675 Base-Backbone interact. energy: -0.056 local terms energy: -84.782256 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -10.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -116.618370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.618370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.618370 (E_RNA) where: Base-Base interactions energy: -37.199 where: short stacking energy: -36.956 Base-Backbone interact. energy: -0.020 local terms energy: -79.399627 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -1.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -112.435646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.435646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.435646 (E_RNA) where: Base-Base interactions energy: -38.674 where: short stacking energy: -35.511 Base-Backbone interact. energy: -0.697 local terms energy: -73.064226 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -19.787 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: 1.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -393.577305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.577305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.577305 (E_RNA) where: Base-Base interactions energy: -272.345 where: short stacking energy: -122.536 Base-Backbone interact. energy: -0.273 local terms energy: -120.959311 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -20.037 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -392.093931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.093931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.093931 (E_RNA) where: Base-Base interactions energy: -265.968 where: short stacking energy: -120.904 Base-Backbone interact. energy: -0.001 local terms energy: -126.124862 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -375.360588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.360588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.360588 (E_RNA) where: Base-Base interactions energy: -257.803 where: short stacking energy: -113.072 Base-Backbone interact. energy: -0.152 local terms energy: -117.405981 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -383.623699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.623699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.623699 (E_RNA) where: Base-Base interactions energy: -262.971 where: short stacking energy: -118.190 Base-Backbone interact. energy: -0.797 local terms energy: -119.855401 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -33.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -369.570439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.570439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.570439 (E_RNA) where: Base-Base interactions energy: -255.167 where: short stacking energy: -112.254 Base-Backbone interact. energy: -0.006 local terms energy: -114.397010 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -32.443 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: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -345.060013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.060013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.060013 (E_RNA) where: Base-Base interactions energy: -246.724 where: short stacking energy: -103.627 Base-Backbone interact. energy: -0.138 local terms energy: -98.198033 where: bonds (distance) C4'-P energy: -19.119 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -10.026 tors. eta vs tors. theta energy: -26.440 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: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -289.240090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.240090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.240090 (E_RNA) where: Base-Base interactions energy: -193.174 where: short stacking energy: -75.955 Base-Backbone interact. energy: -0.169 local terms energy: -95.897735 where: bonds (distance) C4'-P energy: -16.229 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -11.703 tors. eta vs tors. theta energy: -23.469 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: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -122.962211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.962211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.962211 (E_RNA) where: Base-Base interactions energy: -41.726 where: short stacking energy: -41.262 Base-Backbone interact. energy: -0.996 local terms energy: -80.240949 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -12.443 tors. eta vs tors. theta energy: -4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -117.149029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.149029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.149029 (E_RNA) where: Base-Base interactions energy: -41.385 where: short stacking energy: -39.167 Base-Backbone interact. energy: -0.224 local terms energy: -75.539505 where: bonds (distance) C4'-P energy: -12.449 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -16.471 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -4.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -99.498364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.498364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.498364 (E_RNA) where: Base-Base interactions energy: -32.740 where: short stacking energy: -27.425 Base-Backbone interact. energy: -0.195 local terms energy: -66.562956 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -2.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -388.672020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.672020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.672020 (E_RNA) where: Base-Base interactions energy: -266.994 where: short stacking energy: -123.175 Base-Backbone interact. energy: -0.179 local terms energy: -121.499688 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -38.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -390.918845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.918845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.918845 (E_RNA) where: Base-Base interactions energy: -265.746 where: short stacking energy: -123.414 Base-Backbone interact. energy: -0.292 local terms energy: -124.880541 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -17.662 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: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -389.527521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.527521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.527521 (E_RNA) where: Base-Base interactions energy: -259.678 where: short stacking energy: -122.738 Base-Backbone interact. energy: -0.091 local terms energy: -129.757658 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -38.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -369.759898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.759898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.759898 (E_RNA) where: Base-Base interactions energy: -256.207 where: short stacking energy: -115.058 Base-Backbone interact. energy: -0.031 local terms energy: -113.522529 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -32.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -357.281171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.281171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.281171 (E_RNA) where: Base-Base interactions energy: -239.813 where: short stacking energy: -106.900 Base-Backbone interact. energy: -0.356 local terms energy: -117.112003 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -347.552065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.552065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.552065 (E_RNA) where: Base-Base interactions energy: -246.637 where: short stacking energy: -111.112 Base-Backbone interact. energy: -0.189 local terms energy: -100.725932 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -272.126209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.126209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.126209 (E_RNA) where: Base-Base interactions energy: -178.260 where: short stacking energy: -73.856 Base-Backbone interact. energy: -0.504 local terms energy: -93.362870 where: bonds (distance) C4'-P energy: -14.385 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -23.548 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -16.347 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: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -206.057390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.057390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.057390 (E_RNA) where: Base-Base interactions energy: -125.251 where: short stacking energy: -71.548 Base-Backbone interact. energy: -0.466 local terms energy: -80.340706 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -15.394 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -13.058 tors. eta vs tors. theta energy: -17.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -117.567343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.567343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.567343 (E_RNA) where: Base-Base interactions energy: -40.699 where: short stacking energy: -36.882 Base-Backbone interact. energy: -0.464 local terms energy: -76.404848 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -10.944 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -7.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -101.016823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.016823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.016823 (E_RNA) where: Base-Base interactions energy: -31.517 where: short stacking energy: -31.496 Base-Backbone interact. energy: -0.246 local terms energy: -69.253060 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -13.300 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -10.746 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: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -383.843520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.843520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.843520 (E_RNA) where: Base-Base interactions energy: -263.253 where: short stacking energy: -117.150 Base-Backbone interact. energy: -0.115 local terms energy: -120.475481 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -386.291548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.291548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.291548 (E_RNA) where: Base-Base interactions energy: -260.024 where: short stacking energy: -113.788 Base-Backbone interact. energy: -0.003 local terms energy: -126.265245 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -37.271 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: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -385.040429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.040429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.040429 (E_RNA) where: Base-Base interactions energy: -264.337 where: short stacking energy: -114.787 Base-Backbone interact. energy: -0.800 local terms energy: -119.902640 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -17.725 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: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -364.947471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.947471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.947471 (E_RNA) where: Base-Base interactions energy: -254.442 where: short stacking energy: -107.426 Base-Backbone interact. energy: -1.182 local terms energy: -109.323302 where: bonds (distance) C4'-P energy: -18.092 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -31.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -357.844437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.844437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.844437 (E_RNA) where: Base-Base interactions energy: -248.798 where: short stacking energy: -110.753 Base-Backbone interact. energy: -1.023 local terms energy: -108.024242 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -21.113 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -33.519 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: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -357.611029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.611029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.611029 (E_RNA) where: Base-Base interactions energy: -243.232 where: short stacking energy: -108.415 Base-Backbone interact. energy: -0.417 local terms energy: -113.962661 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -261.382730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.382730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.382730 (E_RNA) where: Base-Base interactions energy: -168.923 where: short stacking energy: -79.186 Base-Backbone interact. energy: 0.384 local terms energy: -92.843536 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -14.990 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -21.291 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: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -227.638870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.638870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.638870 (E_RNA) where: Base-Base interactions energy: -131.200 where: short stacking energy: -67.763 Base-Backbone interact. energy: -0.808 local terms energy: -95.631268 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -19.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -117.588326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.588326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.588326 (E_RNA) where: Base-Base interactions energy: -42.289 where: short stacking energy: -36.279 Base-Backbone interact. energy: -0.114 local terms energy: -75.184967 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -4.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -107.587950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.587950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.587950 (E_RNA) where: Base-Base interactions energy: -28.440 where: short stacking energy: -17.877 Base-Backbone interact. energy: -0.122 local terms energy: -79.025347 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -15.057 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: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -392.716751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.716751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.716751 (E_RNA) where: Base-Base interactions energy: -264.975 where: short stacking energy: -122.216 Base-Backbone interact. energy: -0.001 local terms energy: -127.739969 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -388.574077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.574077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.574077 (E_RNA) where: Base-Base interactions energy: -274.167 where: short stacking energy: -127.249 Base-Backbone interact. energy: -0.005 local terms energy: -114.401759 where: bonds (distance) C4'-P energy: -13.912 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -17.065 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: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -383.002907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.002907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.002907 (E_RNA) where: Base-Base interactions energy: -261.362 where: short stacking energy: -112.197 Base-Backbone interact. energy: -0.040 local terms energy: -121.600864 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -32.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -369.900251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.900251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.900251 (E_RNA) where: Base-Base interactions energy: -255.058 where: short stacking energy: -116.098 Base-Backbone interact. energy: 0.561 local terms energy: -115.402903 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -34.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -370.152622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.152622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.152622 (E_RNA) where: Base-Base interactions energy: -249.127 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.619 local terms energy: -120.407255 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -23.491 flat angles P-C4'-P energy: -16.619 tors. eta vs tors. theta energy: -36.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -352.145613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.145613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.145613 (E_RNA) where: Base-Base interactions energy: -249.277 where: short stacking energy: -109.345 Base-Backbone interact. energy: -0.345 local terms energy: -102.523323 where: bonds (distance) C4'-P energy: -15.814 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -29.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -215.106717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.106717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.106717 (E_RNA) where: Base-Base interactions energy: -129.947 where: short stacking energy: -59.335 Base-Backbone interact. energy: -0.932 local terms energy: -84.227845 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -21.950 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -14.248 tors. eta vs tors. theta energy: -10.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -270.817466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.817466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.817466 (E_RNA) where: Base-Base interactions energy: -175.770 where: short stacking energy: -72.487 Base-Backbone interact. energy: -0.607 local terms energy: -94.440699 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -17.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -110.496117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.496117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.496117 (E_RNA) where: Base-Base interactions energy: -47.593 where: short stacking energy: -40.268 Base-Backbone interact. energy: -0.668 local terms energy: -62.234989 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -16.787 flat angles P-C4'-P energy: -8.187 tors. eta vs tors. theta energy: -0.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -109.003175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.003175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.003175 (E_RNA) where: Base-Base interactions energy: -40.178 where: short stacking energy: -31.420 Base-Backbone interact. energy: 1.257 local terms energy: -70.082976 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -16.988 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -384.370849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.370849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.370849 (E_RNA) where: Base-Base interactions energy: -256.567 where: short stacking energy: -112.766 Base-Backbone interact. energy: -0.893 local terms energy: -126.910415 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -33.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -388.827554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.827554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.827554 (E_RNA) where: Base-Base interactions energy: -264.833 where: short stacking energy: -110.411 Base-Backbone interact. energy: -0.024 local terms energy: -123.970469 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -20.115 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: 3, replica: 8 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -386.188667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.188667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.188667 (E_RNA) where: Base-Base interactions energy: -267.494 where: short stacking energy: -123.286 Base-Backbone interact. energy: -1.257 local terms energy: -117.437254 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -379.018590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.018590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.018590 (E_RNA) where: Base-Base interactions energy: -259.132 where: short stacking energy: -120.575 Base-Backbone interact. energy: -0.009 local terms energy: -119.877275 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -21.219 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -37.341 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: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -365.462329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.462329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.462329 (E_RNA) where: Base-Base interactions energy: -245.885 where: short stacking energy: -109.380 Base-Backbone interact. energy: 0.545 local terms energy: -120.121647 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -19.628 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: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -350.477093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.477093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.477093 (E_RNA) where: Base-Base interactions energy: -243.105 where: short stacking energy: -113.410 Base-Backbone interact. energy: -0.490 local terms energy: -106.881136 where: bonds (distance) C4'-P energy: -16.138 bonds (distance) P-C4' energy: -17.546 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -36.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -226.301967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.301967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.301967 (E_RNA) where: Base-Base interactions energy: -136.577 where: short stacking energy: -74.507 Base-Backbone interact. energy: -0.083 local terms energy: -89.641290 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -19.957 flat angles P-C4'-P energy: -11.586 tors. eta vs tors. theta energy: -14.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -255.208409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.208409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.208409 (E_RNA) where: Base-Base interactions energy: -162.728 where: short stacking energy: -66.613 Base-Backbone interact. energy: -0.280 local terms energy: -92.200760 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -19.029 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -13.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -105.944710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.944710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.944710 (E_RNA) where: Base-Base interactions energy: -28.409 where: short stacking energy: -28.409 Base-Backbone interact. energy: -0.197 local terms energy: -77.338473 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -16.322 flat angles C4'-P-C4' energy: -19.342 flat angles P-C4'-P energy: -11.940 tors. eta vs tors. theta energy: -5.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -114.011234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.011234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.011234 (E_RNA) where: Base-Base interactions energy: -52.726 where: short stacking energy: -34.010 Base-Backbone interact. energy: 0.240 local terms energy: -61.526144 where: bonds (distance) C4'-P energy: -10.944 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -3.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -386.483190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.483190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.483190 (E_RNA) where: Base-Base interactions energy: -258.547 where: short stacking energy: -118.411 Base-Backbone interact. energy: -0.031 local terms energy: -127.905050 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -33.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -386.649091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.649091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.649091 (E_RNA) where: Base-Base interactions energy: -265.290 where: short stacking energy: -115.864 Base-Backbone interact. energy: -0.008 local terms energy: -121.350664 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -38.788 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: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -372.288186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.288186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.288186 (E_RNA) where: Base-Base interactions energy: -246.824 where: short stacking energy: -112.023 Base-Backbone interact. energy: -0.894 local terms energy: -124.569699 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.981 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -33.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -371.989981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.989981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.989981 (E_RNA) where: Base-Base interactions energy: -253.472 where: short stacking energy: -114.433 Base-Backbone interact. energy: -0.207 local terms energy: -118.310865 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -13.086 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: 5, replica: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -363.551093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.551093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.551093 (E_RNA) where: Base-Base interactions energy: -243.133 where: short stacking energy: -112.962 Base-Backbone interact. energy: -0.787 local terms energy: -119.631014 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -22.818 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -345.544848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.544848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.544848 (E_RNA) where: Base-Base interactions energy: -240.803 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.013 local terms energy: -104.729202 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -277.738692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.738692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.738692 (E_RNA) where: Base-Base interactions energy: -182.855 where: short stacking energy: -71.322 Base-Backbone interact. energy: -1.202 local terms energy: -93.681398 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -17.370 flat angles P-C4'-P energy: -13.613 tors. eta vs tors. theta energy: -18.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -236.598131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.598131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.598131 (E_RNA) where: Base-Base interactions energy: -148.419 where: short stacking energy: -70.515 Base-Backbone interact. energy: -0.194 local terms energy: -87.985246 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -20.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -129.557606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.557606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.557606 (E_RNA) where: Base-Base interactions energy: -47.664 where: short stacking energy: -45.754 Base-Backbone interact. energy: -0.344 local terms energy: -81.549139 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -9.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -107.068600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.068600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.068600 (E_RNA) where: Base-Base interactions energy: -40.994 where: short stacking energy: -32.651 Base-Backbone interact. energy: -0.607 local terms energy: -65.466983 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -6.638 flat angles P-C4'-P energy: -11.361 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -385.906484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.906484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.906484 (E_RNA) where: Base-Base interactions energy: -267.694 where: short stacking energy: -121.276 Base-Backbone interact. energy: 0.455 local terms energy: -118.668163 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -380.566131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.566131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.566131 (E_RNA) where: Base-Base interactions energy: -248.435 where: short stacking energy: -106.260 Base-Backbone interact. energy: -0.758 local terms energy: -131.373190 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -17.072 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: 4 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -378.718280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.718280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.718280 (E_RNA) where: Base-Base interactions energy: -247.448 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.006 local terms energy: -131.264530 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -35.923 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: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -373.225764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.225764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.225764 (E_RNA) where: Base-Base interactions energy: -258.176 where: short stacking energy: -115.228 Base-Backbone interact. energy: 0.226 local terms energy: -115.275491 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -31.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -365.240398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.240398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.240398 (E_RNA) where: Base-Base interactions energy: -246.287 where: short stacking energy: -109.416 Base-Backbone interact. energy: -0.003 local terms energy: -118.950669 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -24.305 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -313.386955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.386955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.386955 (E_RNA) where: Base-Base interactions energy: -213.528 where: short stacking energy: -95.099 Base-Backbone interact. energy: -0.401 local terms energy: -99.457305 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -287.131790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.131790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.131790 (E_RNA) where: Base-Base interactions energy: -187.012 where: short stacking energy: -88.011 Base-Backbone interact. energy: -0.205 local terms energy: -99.915155 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -24.386 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: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -239.890198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.890198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.890198 (E_RNA) where: Base-Base interactions energy: -154.690 where: short stacking energy: -69.156 Base-Backbone interact. energy: -0.115 local terms energy: -85.084861 where: bonds (distance) C4'-P energy: -16.460 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -17.841 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -19.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -113.883939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.883939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.883939 (E_RNA) where: Base-Base interactions energy: -44.931 where: short stacking energy: -36.694 Base-Backbone interact. energy: -0.522 local terms energy: -68.431326 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -17.495 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: 0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -103.179569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.179569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.179569 (E_RNA) where: Base-Base interactions energy: -38.470 where: short stacking energy: -22.884 Base-Backbone interact. energy: 0.033 local terms energy: -64.742408 where: bonds (distance) C4'-P energy: -13.690 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -19.051 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: 3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -388.030511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.030511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.030511 (E_RNA) where: Base-Base interactions energy: -265.798 where: short stacking energy: -116.376 Base-Backbone interact. energy: 0.043 local terms energy: -122.275337 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -17.205 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: 2, replica: 7 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -380.792491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.792491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.792491 (E_RNA) where: Base-Base interactions energy: -258.615 where: short stacking energy: -113.427 Base-Backbone interact. energy: -0.295 local terms energy: -121.882395 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -16.753 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: 1 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -375.371819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.371819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.371819 (E_RNA) where: Base-Base interactions energy: -248.525 where: short stacking energy: -110.051 Base-Backbone interact. energy: -0.107 local terms energy: -126.739525 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -383.927607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.927607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.927607 (E_RNA) where: Base-Base interactions energy: -263.223 where: short stacking energy: -119.527 Base-Backbone interact. energy: -0.007 local terms energy: -120.698182 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -355.819697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.819697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.819697 (E_RNA) where: Base-Base interactions energy: -246.335 where: short stacking energy: -104.049 Base-Backbone interact. energy: -0.019 local terms energy: -109.466171 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -320.642609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.642609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.642609 (E_RNA) where: Base-Base interactions energy: -211.548 where: short stacking energy: -94.420 Base-Backbone interact. energy: -0.010 local terms energy: -109.084828 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -17.882 tors. eta vs tors. theta energy: -25.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -285.026637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.026637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.026637 (E_RNA) where: Base-Base interactions energy: -182.984 where: short stacking energy: -69.420 Base-Backbone interact. energy: -0.405 local terms energy: -101.638443 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -12.296 tors. eta vs tors. theta energy: -19.785 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: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -282.842935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.842935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.842935 (E_RNA) where: Base-Base interactions energy: -191.575 where: short stacking energy: -83.887 Base-Backbone interact. energy: -0.087 local terms energy: -91.180837 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -12.127 flat angles C4'-P-C4' energy: -19.988 flat angles P-C4'-P energy: -12.886 tors. eta vs tors. theta energy: -23.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -116.898224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.898224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.898224 (E_RNA) where: Base-Base interactions energy: -49.711 where: short stacking energy: -38.657 Base-Backbone interact. energy: -0.972 local terms energy: -66.215238 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -0.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -123.435535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.435535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.435535 (E_RNA) where: Base-Base interactions energy: -51.098 where: short stacking energy: -49.994 Base-Backbone interact. energy: 2.528 local terms energy: -74.865114 where: bonds (distance) C4'-P energy: -15.040 bonds (distance) P-C4' energy: -27.292 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: 1.854 tors. eta vs tors. theta energy: -11.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -399.881754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.881754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.881754 (E_RNA) where: Base-Base interactions energy: -267.392 where: short stacking energy: -121.013 Base-Backbone interact. energy: -0.501 local terms energy: -131.988921 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -38.809 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: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -392.759726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.759726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.759726 (E_RNA) where: Base-Base interactions energy: -267.489 where: short stacking energy: -122.989 Base-Backbone interact. energy: -0.009 local terms energy: -125.262171 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -38.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -353.152333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.152333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.152333 (E_RNA) where: Base-Base interactions energy: -238.480 where: short stacking energy: -109.284 Base-Backbone interact. energy: 0.039 local terms energy: -114.711334 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -18.315 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: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -381.138814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.138814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.138814 (E_RNA) where: Base-Base interactions energy: -259.083 where: short stacking energy: -121.081 Base-Backbone interact. energy: -0.261 local terms energy: -121.795332 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -23.611 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -374.365659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.365659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.365659 (E_RNA) where: Base-Base interactions energy: -251.029 where: short stacking energy: -113.098 Base-Backbone interact. energy: -0.819 local terms energy: -122.516978 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -21.358 flat angles P-C4'-P energy: -16.434 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: 6, replica: 6 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -304.657961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.657961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.657961 (E_RNA) where: Base-Base interactions energy: -205.052 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.182 local terms energy: -99.424645 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -27.862 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -20.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -305.719560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.719560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.719560 (E_RNA) where: Base-Base interactions energy: -197.290 where: short stacking energy: -86.943 Base-Backbone interact. energy: -0.103 local terms energy: -108.326348 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -25.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -230.499586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.499586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.499586 (E_RNA) where: Base-Base interactions energy: -148.549 where: short stacking energy: -71.635 Base-Backbone interact. energy: 0.712 local terms energy: -82.662945 where: bonds (distance) C4'-P energy: -18.143 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -19.643 flat angles P-C4'-P energy: -5.830 tors. eta vs tors. theta energy: -17.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -131.329278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.329278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.329278 (E_RNA) where: Base-Base interactions energy: -54.486 where: short stacking energy: -41.150 Base-Backbone interact. energy: -0.322 local terms energy: -76.521641 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -11.766 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -10.508 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -118.545622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.545622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.545622 (E_RNA) where: Base-Base interactions energy: -47.934 where: short stacking energy: -29.613 Base-Backbone interact. energy: 1.975 local terms energy: -72.586308 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -22.303 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: 1.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -400.990099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.990099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.990099 (E_RNA) where: Base-Base interactions energy: -266.229 where: short stacking energy: -123.483 Base-Backbone interact. energy: 1.127 local terms energy: -135.888477 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -27.931 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -23.044 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -390.392152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.392152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.392152 (E_RNA) where: Base-Base interactions energy: -266.576 where: short stacking energy: -121.453 Base-Backbone interact. energy: -0.011 local terms energy: -123.804982 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -38.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -380.655092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.655092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.655092 (E_RNA) where: Base-Base interactions energy: -261.472 where: short stacking energy: -120.603 Base-Backbone interact. energy: -0.168 local terms energy: -119.015183 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -15.217 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: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -365.462095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.462095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.462095 (E_RNA) where: Base-Base interactions energy: -246.365 where: short stacking energy: -109.433 Base-Backbone interact. energy: -0.216 local terms energy: -118.881377 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -35.413 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: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -364.251909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.251909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.251909 (E_RNA) where: Base-Base interactions energy: -249.176 where: short stacking energy: -104.349 Base-Backbone interact. energy: 3.009 local terms energy: -118.084732 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -30.743 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: 6 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -317.440496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.440496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.440496 (E_RNA) where: Base-Base interactions energy: -213.919 where: short stacking energy: -87.609 Base-Backbone interact. energy: 1.453 local terms energy: -104.974364 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -23.044 flat angles C4'-P-C4' energy: -17.300 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -27.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -305.083742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.083742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.083742 (E_RNA) where: Base-Base interactions energy: -200.992 where: short stacking energy: -96.618 Base-Backbone interact. energy: -0.007 local terms energy: -104.085384 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -27.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -224.301526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.301526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.301526 (E_RNA) where: Base-Base interactions energy: -135.587 where: short stacking energy: -61.894 Base-Backbone interact. energy: -0.422 local terms energy: -88.293152 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -18.904 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -15.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -108.711999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.711999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.711999 (E_RNA) where: Base-Base interactions energy: -31.954 where: short stacking energy: -25.320 Base-Backbone interact. energy: -0.223 local terms energy: -76.534166 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -17.622 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -0.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -112.722307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.722307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.722307 (E_RNA) where: Base-Base interactions energy: -38.599 where: short stacking energy: -27.749 Base-Backbone interact. energy: -0.232 local terms energy: -73.891164 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -12.430 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: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -394.200742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.200742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.200742 (E_RNA) where: Base-Base interactions energy: -268.834 where: short stacking energy: -119.650 Base-Backbone interact. energy: -0.007 local terms energy: -125.359515 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -38.459 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -388.275962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.275962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.275962 (E_RNA) where: Base-Base interactions energy: -265.269 where: short stacking energy: -124.373 Base-Backbone interact. energy: -0.005 local terms energy: -123.001673 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -385.556521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.556521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.556521 (E_RNA) where: Base-Base interactions energy: -264.668 where: short stacking energy: -110.363 Base-Backbone interact. energy: -0.065 local terms energy: -120.823535 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -374.632615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.632615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.632615 (E_RNA) where: Base-Base interactions energy: -256.714 where: short stacking energy: -113.443 Base-Backbone interact. energy: -0.037 local terms energy: -117.881756 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -364.617269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.617269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.617269 (E_RNA) where: Base-Base interactions energy: -255.508 where: short stacking energy: -117.437 Base-Backbone interact. energy: -0.001 local terms energy: -109.108013 where: bonds (distance) C4'-P energy: -16.852 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -310.719827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.719827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.719827 (E_RNA) where: Base-Base interactions energy: -205.995 where: short stacking energy: -89.723 Base-Backbone interact. energy: -0.041 local terms energy: -104.683871 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -19.838 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -292.782855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.782855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.782855 (E_RNA) where: Base-Base interactions energy: -192.537 where: short stacking energy: -87.915 Base-Backbone interact. energy: 0.587 local terms energy: -100.833010 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -10.467 tors. eta vs tors. theta energy: -22.695 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: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -236.374036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.374036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.374036 (E_RNA) where: Base-Base interactions energy: -146.900 where: short stacking energy: -69.643 Base-Backbone interact. energy: -0.647 local terms energy: -88.826915 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -15.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -114.404868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.404868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.404868 (E_RNA) where: Base-Base interactions energy: -37.099 where: short stacking energy: -19.842 Base-Backbone interact. energy: -0.385 local terms energy: -76.921595 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: 0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -114.808453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.808453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.808453 (E_RNA) where: Base-Base interactions energy: -52.234 where: short stacking energy: -43.397 Base-Backbone interact. energy: -0.230 local terms energy: -62.343844 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -15.090 flat angles P-C4'-P energy: -5.651 tors. eta vs tors. theta energy: -6.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -390.255769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.255769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.255769 (E_RNA) where: Base-Base interactions energy: -267.468 where: short stacking energy: -119.029 Base-Backbone interact. energy: -0.793 local terms energy: -121.994881 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -19.813 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: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -379.163407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.163407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.163407 (E_RNA) where: Base-Base interactions energy: -255.212 where: short stacking energy: -117.579 Base-Backbone interact. energy: -0.626 local terms energy: -123.325503 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -15.038 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: 3, replica: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -377.809048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.809048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.809048 (E_RNA) where: Base-Base interactions energy: -251.524 where: short stacking energy: -108.865 Base-Backbone interact. energy: -0.048 local terms energy: -126.237292 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -19.337 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: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -379.615091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.615091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.615091 (E_RNA) where: Base-Base interactions energy: -260.300 where: short stacking energy: -118.155 Base-Backbone interact. energy: -0.021 local terms energy: -119.294475 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -19.146 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: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -355.480703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.480703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.480703 (E_RNA) where: Base-Base interactions energy: -238.734 where: short stacking energy: -103.464 Base-Backbone interact. energy: -0.996 local terms energy: -115.750691 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -31.544 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: 2 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -306.708052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.708052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.708052 (E_RNA) where: Base-Base interactions energy: -194.209 where: short stacking energy: -80.700 Base-Backbone interact. energy: -0.172 local terms energy: -112.327067 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -26.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -281.140928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.140928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.140928 (E_RNA) where: Base-Base interactions energy: -193.811 where: short stacking energy: -79.756 Base-Backbone interact. energy: -0.015 local terms energy: -87.314760 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -12.413 tors. eta vs tors. theta energy: -17.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -222.249763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.249763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.249763 (E_RNA) where: Base-Base interactions energy: -133.592 where: short stacking energy: -62.804 Base-Backbone interact. energy: -0.942 local terms energy: -87.715915 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -11.217 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -120.939258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.939258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.939258 (E_RNA) where: Base-Base interactions energy: -42.831 where: short stacking energy: -39.465 Base-Backbone interact. energy: -0.080 local terms energy: -78.027836 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -108.437389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.437389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.437389 (E_RNA) where: Base-Base interactions energy: -41.686 where: short stacking energy: -38.109 Base-Backbone interact. energy: -0.188 local terms energy: -66.563733 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -18.174 flat angles C4'-P-C4' energy: -17.737 flat angles P-C4'-P energy: -8.537 tors. eta vs tors. theta energy: -2.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -396.816354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.816354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.816354 (E_RNA) where: Base-Base interactions energy: -265.135 where: short stacking energy: -124.811 Base-Backbone interact. energy: -0.243 local terms energy: -131.437575 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -23.353 flat angles P-C4'-P energy: -18.979 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -383.100332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.100332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.100332 (E_RNA) where: Base-Base interactions energy: -250.917 where: short stacking energy: -116.651 Base-Backbone interact. energy: -0.383 local terms energy: -131.800518 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -39.484 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: 8 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -376.295695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.295695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.295695 (E_RNA) where: Base-Base interactions energy: -247.674 where: short stacking energy: -108.415 Base-Backbone interact. energy: -0.008 local terms energy: -128.614047 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -36.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -357.015666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.015666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.015666 (E_RNA) where: Base-Base interactions energy: -238.892 where: short stacking energy: -101.057 Base-Backbone interact. energy: -0.256 local terms energy: -117.867014 where: bonds (distance) C4'-P energy: -17.293 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -27.694 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -372.781437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.781437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.781437 (E_RNA) where: Base-Base interactions energy: -250.033 where: short stacking energy: -112.124 Base-Backbone interact. energy: -0.003 local terms energy: -122.745629 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -34.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -323.473183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.473183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.473183 (E_RNA) where: Base-Base interactions energy: -214.699 where: short stacking energy: -97.349 Base-Backbone interact. energy: -0.648 local terms energy: -108.126595 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -17.274 tors. eta vs tors. theta energy: -28.111 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: 345 Temperature: 1.200000 Total energy: -286.916873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.916873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.916873 (E_RNA) where: Base-Base interactions energy: -190.507 where: short stacking energy: -79.732 Base-Backbone interact. energy: -0.099 local terms energy: -96.310614 where: bonds (distance) C4'-P energy: -12.070 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -24.219 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: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -190.123342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.123342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.123342 (E_RNA) where: Base-Base interactions energy: -114.523 where: short stacking energy: -59.472 Base-Backbone interact. energy: -0.293 local terms energy: -75.306762 where: bonds (distance) C4'-P energy: -15.187 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -16.373 flat angles P-C4'-P energy: -8.987 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -123.031332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.031332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.031332 (E_RNA) where: Base-Base interactions energy: -52.440 where: short stacking energy: -48.127 Base-Backbone interact. energy: -0.397 local terms energy: -70.194087 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -5.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -117.694147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.694147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.694147 (E_RNA) where: Base-Base interactions energy: -45.684 where: short stacking energy: -25.249 Base-Backbone interact. energy: -0.624 local terms energy: -71.386688 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -19.293 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: 3.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -400.766223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.766223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.766223 (E_RNA) where: Base-Base interactions energy: -272.474 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.004 local terms energy: -128.288209 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -36.970 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: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -384.200597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.200597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.200597 (E_RNA) where: Base-Base interactions energy: -264.704 where: short stacking energy: -121.735 Base-Backbone interact. energy: -0.624 local terms energy: -118.873072 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -34.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -371.134697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.134697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.134697 (E_RNA) where: Base-Base interactions energy: -242.614 where: short stacking energy: -110.557 Base-Backbone interact. energy: -0.010 local terms energy: -128.511138 where: bonds (distance) C4'-P energy: -25.361 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -24.569 flat angles P-C4'-P energy: -18.833 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: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -373.672347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.672347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.672347 (E_RNA) where: Base-Base interactions energy: -252.863 where: short stacking energy: -116.268 Base-Backbone interact. energy: -0.045 local terms energy: -120.764064 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -24.018 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -364.260403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.260403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.260403 (E_RNA) where: Base-Base interactions energy: -247.272 where: short stacking energy: -110.248 Base-Backbone interact. energy: -0.007 local terms energy: -116.981716 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -15.227 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: 6, replica: 2 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -309.618164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.618164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.618164 (E_RNA) where: Base-Base interactions energy: -192.645 where: short stacking energy: -81.601 Base-Backbone interact. energy: -0.051 local terms energy: -116.921910 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -26.389 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: 6 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -290.205491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.205491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.205491 (E_RNA) where: Base-Base interactions energy: -197.704 where: short stacking energy: -81.332 Base-Backbone interact. energy: -0.024 local terms energy: -92.477776 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -18.921 flat angles P-C4'-P energy: -11.077 tors. eta vs tors. theta energy: -21.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -177.766719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.766719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.766719 (E_RNA) where: Base-Base interactions energy: -93.563 where: short stacking energy: -49.181 Base-Backbone interact. energy: 0.441 local terms energy: -84.644300 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -15.124 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -13.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -116.741591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.741591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.741591 (E_RNA) where: Base-Base interactions energy: -33.241 where: short stacking energy: -33.060 Base-Backbone interact. energy: 0.608 local terms energy: -84.108152 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -12.128 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: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -114.643139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.643139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.643139 (E_RNA) where: Base-Base interactions energy: -41.916 where: short stacking energy: -40.961 Base-Backbone interact. energy: 1.230 local terms energy: -73.957117 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -14.698 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -6.778 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: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -396.367506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.367506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.367506 (E_RNA) where: Base-Base interactions energy: -264.686 where: short stacking energy: -114.272 Base-Backbone interact. energy: -0.262 local terms energy: -131.419249 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -33.135 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: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -387.218894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.218894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.218894 (E_RNA) where: Base-Base interactions energy: -259.318 where: short stacking energy: -113.511 Base-Backbone interact. energy: -0.289 local terms energy: -127.611497 where: bonds (distance) C4'-P energy: -20.901 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -381.576911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.576911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.576911 (E_RNA) where: Base-Base interactions energy: -265.152 where: short stacking energy: -118.036 Base-Backbone interact. energy: -0.153 local terms energy: -116.271929 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -368.648636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.648636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.648636 (E_RNA) where: Base-Base interactions energy: -244.753 where: short stacking energy: -108.082 Base-Backbone interact. energy: -0.194 local terms energy: -123.701610 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -20.507 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: 5, replica: 8 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -356.274148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.274148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.274148 (E_RNA) where: Base-Base interactions energy: -247.711 where: short stacking energy: -110.068 Base-Backbone interact. energy: -0.014 local terms energy: -108.548998 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -13.283 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -31.854 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: 2 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -307.932906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.932906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.932906 (E_RNA) where: Base-Base interactions energy: -210.597 where: short stacking energy: -94.160 Base-Backbone interact. energy: -0.445 local terms energy: -96.890701 where: bonds (distance) C4'-P energy: -17.829 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -13.143 tors. eta vs tors. theta energy: -25.539 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: 6 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -285.061302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.061302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.061302 (E_RNA) where: Base-Base interactions energy: -198.862 where: short stacking energy: -78.406 Base-Backbone interact. energy: -0.019 local terms energy: -86.179494 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -17.151 flat angles P-C4'-P energy: -5.602 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -166.258616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.258616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.258616 (E_RNA) where: Base-Base interactions energy: -82.442 where: short stacking energy: -41.866 Base-Backbone interact. energy: -1.506 local terms energy: -82.311609 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -3.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -121.039161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.039161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.039161 (E_RNA) where: Base-Base interactions energy: -41.314 where: short stacking energy: -38.996 Base-Backbone interact. energy: -0.377 local terms energy: -79.347288 where: bonds (distance) C4'-P energy: -13.096 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -15.371 tors. eta vs tors. theta energy: -6.488 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: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -115.832593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.832593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.832593 (E_RNA) where: Base-Base interactions energy: -53.605 where: short stacking energy: -34.203 Base-Backbone interact. energy: -0.878 local terms energy: -61.350196 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -5.796 tors. eta vs tors. theta energy: -0.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -390.721471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.721471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.721471 (E_RNA) where: Base-Base interactions energy: -265.491 where: short stacking energy: -119.539 Base-Backbone interact. energy: -0.215 local terms energy: -125.015681 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -32.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -387.872048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.872048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.872048 (E_RNA) where: Base-Base interactions energy: -270.529 where: short stacking energy: -115.925 Base-Backbone interact. energy: -0.280 local terms energy: -117.062968 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -32.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -379.717592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.717592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.717592 (E_RNA) where: Base-Base interactions energy: -254.398 where: short stacking energy: -117.573 Base-Backbone interact. energy: -0.451 local terms energy: -124.868941 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -373.496507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.496507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.496507 (E_RNA) where: Base-Base interactions energy: -259.094 where: short stacking energy: -116.397 Base-Backbone interact. energy: 0.820 local terms energy: -115.221813 where: bonds (distance) C4'-P energy: -12.674 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -16.774 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: 5, replica: 8 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -365.280298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.280298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.280298 (E_RNA) where: Base-Base interactions energy: -236.373 where: short stacking energy: -103.254 Base-Backbone interact. energy: -0.582 local terms energy: -128.325542 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -36.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -313.144954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.144954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.144954 (E_RNA) where: Base-Base interactions energy: -207.223 where: short stacking energy: -89.986 Base-Backbone interact. energy: -1.051 local terms energy: -104.871461 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -26.363 flat angles P-C4'-P energy: -15.125 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: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -280.550334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.550334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.550334 (E_RNA) where: Base-Base interactions energy: -190.891 where: short stacking energy: -91.217 Base-Backbone interact. energy: -0.094 local terms energy: -89.564552 where: bonds (distance) C4'-P energy: -13.278 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -162.254313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.254313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.254313 (E_RNA) where: Base-Base interactions energy: -83.202 where: short stacking energy: -47.164 Base-Backbone interact. energy: -0.308 local terms energy: -78.743763 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -6.729 tors. eta vs tors. theta energy: -5.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -111.761559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.761559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.761559 (E_RNA) where: Base-Base interactions energy: -40.321 where: short stacking energy: -26.958 Base-Backbone interact. energy: -1.225 local terms energy: -70.215576 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -9.163 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -2.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -113.411024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.411024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.411024 (E_RNA) where: Base-Base interactions energy: -42.280 where: short stacking energy: -32.712 Base-Backbone interact. energy: -0.242 local terms energy: -70.888985 where: bonds (distance) C4'-P energy: -24.768 bonds (distance) P-C4' energy: -15.367 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -1.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -399.718232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.718232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.718232 (E_RNA) where: Base-Base interactions energy: -273.135 where: short stacking energy: -121.590 Base-Backbone interact. energy: -0.131 local terms energy: -126.451826 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -36.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -386.084288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.084288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.084288 (E_RNA) where: Base-Base interactions energy: -260.977 where: short stacking energy: -123.420 Base-Backbone interact. energy: -1.051 local terms energy: -124.056406 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -389.762404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.762404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.762404 (E_RNA) where: Base-Base interactions energy: -271.752 where: short stacking energy: -117.603 Base-Backbone interact. energy: -0.954 local terms energy: -117.056261 where: bonds (distance) C4'-P energy: -17.108 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -24.044 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -34.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -376.159004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.159004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.159004 (E_RNA) where: Base-Base interactions energy: -249.956 where: short stacking energy: -116.214 Base-Backbone interact. energy: -0.229 local terms energy: -125.974137 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -34.203 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: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -358.527453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.527453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.527453 (E_RNA) where: Base-Base interactions energy: -251.960 where: short stacking energy: -103.326 Base-Backbone interact. energy: 2.017 local terms energy: -108.584849 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -18.673 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -31.065 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: 349 Temperature: 1.150000 Total energy: -262.337702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.337702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.337702 (E_RNA) where: Base-Base interactions energy: -163.564 where: short stacking energy: -79.895 Base-Backbone interact. energy: 0.170 local terms energy: -98.944395 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -12.319 tors. eta vs tors. theta energy: -21.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -280.828821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.828821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.828821 (E_RNA) where: Base-Base interactions energy: -185.393 where: short stacking energy: -77.834 Base-Backbone interact. energy: -0.932 local terms energy: -94.503226 where: bonds (distance) C4'-P energy: -20.276 bonds (distance) P-C4' energy: -15.858 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -12.518 tors. eta vs tors. theta energy: -21.716 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: 349 Temperature: 1.250000 Total energy: -132.410203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.410203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.410203 (E_RNA) where: Base-Base interactions energy: -51.856 where: short stacking energy: -43.957 Base-Backbone interact. energy: 6.281 local terms energy: -86.834459 where: bonds (distance) C4'-P energy: -20.117 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -11.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -102.419793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.419793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.419793 (E_RNA) where: Base-Base interactions energy: -35.205 where: short stacking energy: -26.716 Base-Backbone interact. energy: -0.131 local terms energy: -67.084062 where: bonds (distance) C4'-P energy: -14.047 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: 3.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -111.544624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.544624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.544624 (E_RNA) where: Base-Base interactions energy: -42.283 where: short stacking energy: -42.283 Base-Backbone interact. energy: -0.214 local terms energy: -69.047929 where: bonds (distance) C4'-P energy: -12.147 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -19.140 flat angles P-C4'-P energy: -14.981 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: 1 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -399.464945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.464945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.464945 (E_RNA) where: Base-Base interactions energy: -272.177 where: short stacking energy: -126.238 Base-Backbone interact. energy: 1.967 local terms energy: -129.255134 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -382.195623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.195623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.195623 (E_RNA) where: Base-Base interactions energy: -264.490 where: short stacking energy: -116.455 Base-Backbone interact. energy: -0.116 local terms energy: -117.589407 where: bonds (distance) C4'-P energy: -20.942 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -368.104598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.104598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.104598 (E_RNA) where: Base-Base interactions energy: -248.828 where: short stacking energy: -107.306 Base-Backbone interact. energy: -0.076 local terms energy: -119.200665 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -34.452 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: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -373.957145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.957145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.957145 (E_RNA) where: Base-Base interactions energy: -260.966 where: short stacking energy: -112.154 Base-Backbone interact. energy: -0.289 local terms energy: -112.702145 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -15.214 tors. eta vs tors. theta energy: -30.188 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: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -366.549824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.549824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.549824 (E_RNA) where: Base-Base interactions energy: -247.659 where: short stacking energy: -111.226 Base-Backbone interact. energy: -0.002 local terms energy: -118.888001 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -34.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -290.055193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.055193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.055193 (E_RNA) where: Base-Base interactions energy: -177.581 where: short stacking energy: -76.005 Base-Backbone interact. energy: -1.085 local terms energy: -111.389062 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -26.921 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -24.175 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: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -301.376063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.376063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.376063 (E_RNA) where: Base-Base interactions energy: -199.718 where: short stacking energy: -85.449 Base-Backbone interact. energy: -0.559 local terms energy: -101.098672 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -22.623 flat angles P-C4'-P energy: -6.002 tors. eta vs tors. theta energy: -22.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -125.072311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.072311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.072311 (E_RNA) where: Base-Base interactions energy: -57.447 where: short stacking energy: -39.227 Base-Backbone interact. energy: -0.108 local terms energy: -67.516518 where: bonds (distance) C4'-P energy: -15.450 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -18.195 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: 0.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -118.242881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.242881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.242881 (E_RNA) where: Base-Base interactions energy: -42.027 where: short stacking energy: -39.661 Base-Backbone interact. energy: 0.310 local terms energy: -76.525917 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -8.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -109.801854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801854 (E_RNA) where: Base-Base interactions energy: -34.672 where: short stacking energy: -34.163 Base-Backbone interact. energy: -0.303 local terms energy: -74.826170 where: bonds (distance) C4'-P energy: -18.235 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -21.968 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: 1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -393.161404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.161404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.161404 (E_RNA) where: Base-Base interactions energy: -271.215 where: short stacking energy: -106.746 Base-Backbone interact. energy: -0.184 local terms energy: -121.762054 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -32.849 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: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -390.876971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.876971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.876971 (E_RNA) where: Base-Base interactions energy: -270.260 where: short stacking energy: -124.329 Base-Backbone interact. energy: -1.689 local terms energy: -118.928238 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -14.834 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: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -379.079928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.079928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.079928 (E_RNA) where: Base-Base interactions energy: -265.882 where: short stacking energy: -116.543 Base-Backbone interact. energy: -0.050 local terms energy: -113.147854 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -13.829 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -372.049610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.049610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.049610 (E_RNA) where: Base-Base interactions energy: -247.458 where: short stacking energy: -108.178 Base-Backbone interact. energy: -0.002 local terms energy: -124.589998 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -354.127384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.127384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.127384 (E_RNA) where: Base-Base interactions energy: -247.025 where: short stacking energy: -110.467 Base-Backbone interact. energy: -0.006 local terms energy: -107.096414 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -16.389 flat angles C4'-P-C4' energy: -19.768 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -34.950 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: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -312.933990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.933990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.933990 (E_RNA) where: Base-Base interactions energy: -206.661 where: short stacking energy: -87.100 Base-Backbone interact. energy: 0.294 local terms energy: -106.566927 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -291.136856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.136856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.136856 (E_RNA) where: Base-Base interactions energy: -182.557 where: short stacking energy: -84.838 Base-Backbone interact. energy: -0.002 local terms energy: -108.577809 where: bonds (distance) C4'-P energy: -21.890 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -27.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -116.734632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.734632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.734632 (E_RNA) where: Base-Base interactions energy: -44.710 where: short stacking energy: -34.757 Base-Backbone interact. energy: 1.400 local terms energy: -73.424037 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -6.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -104.326008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.326008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.326008 (E_RNA) where: Base-Base interactions energy: -33.577 where: short stacking energy: -33.577 Base-Backbone interact. energy: -0.506 local terms energy: -70.243127 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -16.453 flat angles C4'-P-C4' energy: -19.808 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -103.831442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.831442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.831442 (E_RNA) where: Base-Base interactions energy: -30.602 where: short stacking energy: -30.602 Base-Backbone interact. energy: -0.271 local terms energy: -72.957700 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -391.717651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.717651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.717651 (E_RNA) where: Base-Base interactions energy: -266.370 where: short stacking energy: -114.596 Base-Backbone interact. energy: -0.584 local terms energy: -124.763736 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -24.258 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.861 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: 1 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -391.021834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.021834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.021834 (E_RNA) where: Base-Base interactions energy: -265.935 where: short stacking energy: -122.558 Base-Backbone interact. energy: -0.004 local terms energy: -125.082180 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -19.238 tors. eta vs tors. theta energy: -35.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -377.910553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.910553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.910553 (E_RNA) where: Base-Base interactions energy: -251.008 where: short stacking energy: -111.759 Base-Backbone interact. energy: -0.100 local terms energy: -126.802844 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -36.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -363.277974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.277974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.277974 (E_RNA) where: Base-Base interactions energy: -245.416 where: short stacking energy: -108.344 Base-Backbone interact. energy: -0.961 local terms energy: -116.900627 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -32.120 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: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -355.443960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.443960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.443960 (E_RNA) where: Base-Base interactions energy: -245.084 where: short stacking energy: -104.370 Base-Backbone interact. energy: -0.366 local terms energy: -109.994196 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -30.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -308.415685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.415685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.415685 (E_RNA) where: Base-Base interactions energy: -207.485 where: short stacking energy: -96.612 Base-Backbone interact. energy: -0.033 local terms energy: -100.897199 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -25.161 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: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -232.192367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.192367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.192367 (E_RNA) where: Base-Base interactions energy: -154.393 where: short stacking energy: -69.693 Base-Backbone interact. energy: -0.190 local terms energy: -77.609546 where: bonds (distance) C4'-P energy: -13.452 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -20.243 flat angles P-C4'-P energy: -7.614 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -121.775899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.775899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.775899 (E_RNA) where: Base-Base interactions energy: -51.329 where: short stacking energy: -46.693 Base-Backbone interact. energy: -0.314 local terms energy: -70.132881 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -16.062 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -2.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -117.768132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.768132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.768132 (E_RNA) where: Base-Base interactions energy: -51.572 where: short stacking energy: -33.495 Base-Backbone interact. energy: 0.449 local terms energy: -66.645514 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -99.081109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.081109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.081109 (E_RNA) where: Base-Base interactions energy: -38.433 where: short stacking energy: -33.926 Base-Backbone interact. energy: 0.591 local terms energy: -61.239105 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -19.346 flat angles P-C4'-P energy: -7.068 tors. eta vs tors. theta energy: 2.943 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: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -396.025779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.025779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.025779 (E_RNA) where: Base-Base interactions energy: -266.112 where: short stacking energy: -118.271 Base-Backbone interact. energy: -0.536 local terms energy: -129.377260 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -22.032 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: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -391.550572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.550572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.550572 (E_RNA) where: Base-Base interactions energy: -267.158 where: short stacking energy: -120.065 Base-Backbone interact. energy: -0.033 local terms energy: -124.360290 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -371.865516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.865516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.865516 (E_RNA) where: Base-Base interactions energy: -252.106 where: short stacking energy: -120.028 Base-Backbone interact. energy: -0.077 local terms energy: -119.682618 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -35.733 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -379.671826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.671826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.671826 (E_RNA) where: Base-Base interactions energy: -251.728 where: short stacking energy: -113.779 Base-Backbone interact. energy: -1.148 local terms energy: -126.796729 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -37.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -351.833716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.833716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.833716 (E_RNA) where: Base-Base interactions energy: -241.023 where: short stacking energy: -107.639 Base-Backbone interact. energy: -0.273 local terms energy: -110.538134 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -16.027 tors. eta vs tors. theta energy: -30.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -316.228525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.228525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.228525 (E_RNA) where: Base-Base interactions energy: -211.957 where: short stacking energy: -92.109 Base-Backbone interact. energy: -0.202 local terms energy: -104.070131 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -24.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -223.962818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.962818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.962818 (E_RNA) where: Base-Base interactions energy: -138.881 where: short stacking energy: -70.249 Base-Backbone interact. energy: -0.451 local terms energy: -84.630974 where: bonds (distance) C4'-P energy: -10.166 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -11.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -124.901095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.901095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.901095 (E_RNA) where: Base-Base interactions energy: -49.045 where: short stacking energy: -49.045 Base-Backbone interact. energy: -0.119 local terms energy: -75.737410 where: bonds (distance) C4'-P energy: -16.538 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -13.073 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -10.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -115.495185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.495185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.495185 (E_RNA) where: Base-Base interactions energy: -42.198 where: short stacking energy: -36.127 Base-Backbone interact. energy: 1.533 local terms energy: -74.830377 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -3.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -112.489435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.489435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.489435 (E_RNA) where: Base-Base interactions energy: -54.287 where: short stacking energy: -35.040 Base-Backbone interact. energy: -0.888 local terms energy: -57.314424 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -10.065 tors. eta vs tors. theta energy: -3.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -388.495159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.495159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.495159 (E_RNA) where: Base-Base interactions energy: -262.327 where: short stacking energy: -110.420 Base-Backbone interact. energy: -0.675 local terms energy: -125.492805 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -373.933637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.933637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.933637 (E_RNA) where: Base-Base interactions energy: -257.602 where: short stacking energy: -115.173 Base-Backbone interact. energy: -0.077 local terms energy: -116.255224 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -16.355 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: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -378.406244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.406244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.406244 (E_RNA) where: Base-Base interactions energy: -250.417 where: short stacking energy: -112.878 Base-Backbone interact. energy: -0.005 local terms energy: -127.984561 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -36.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -365.500043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.500043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.500043 (E_RNA) where: Base-Base interactions energy: -240.360 where: short stacking energy: -109.572 Base-Backbone interact. energy: -0.007 local terms energy: -125.133361 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -32.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -351.692373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.692373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.692373 (E_RNA) where: Base-Base interactions energy: -237.039 where: short stacking energy: -107.429 Base-Backbone interact. energy: -1.728 local terms energy: -112.925024 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -22.402 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -12.972 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -342.226465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.226465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.226465 (E_RNA) where: Base-Base interactions energy: -223.204 where: short stacking energy: -102.262 Base-Backbone interact. energy: -0.010 local terms energy: -119.012198 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -224.184499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.184499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.184499 (E_RNA) where: Base-Base interactions energy: -151.645 where: short stacking energy: -66.812 Base-Backbone interact. energy: -0.820 local terms energy: -71.719311 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -14.848 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -11.152 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -125.184881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.184881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.184881 (E_RNA) where: Base-Base interactions energy: -54.609 where: short stacking energy: -50.926 Base-Backbone interact. energy: -0.138 local terms energy: -70.437795 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -20.141 flat angles C4'-P-C4' energy: -17.548 flat angles P-C4'-P energy: -3.485 tors. eta vs tors. theta energy: -6.867 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: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -115.401963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.401963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.401963 (E_RNA) where: Base-Base interactions energy: -27.180 where: short stacking energy: -23.018 Base-Backbone interact. energy: -0.607 local terms energy: -87.614669 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -1.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -107.090543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.090543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.090543 (E_RNA) where: Base-Base interactions energy: -39.129 where: short stacking energy: -26.258 Base-Backbone interact. energy: 0.143 local terms energy: -68.104953 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -9.376 tors. eta vs tors. theta energy: 2.832 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: 1, replica: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -392.457437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.457437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.457437 (E_RNA) where: Base-Base interactions energy: -269.053 where: short stacking energy: -128.132 Base-Backbone interact. energy: 1.165 local terms energy: -124.569059 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -16.685 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: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -377.810308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.810308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.810308 (E_RNA) where: Base-Base interactions energy: -265.611 where: short stacking energy: -119.956 Base-Backbone interact. energy: -0.589 local terms energy: -111.610483 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -19.275 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -12.255 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: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -391.933894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.933894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.933894 (E_RNA) where: Base-Base interactions energy: -264.376 where: short stacking energy: -116.169 Base-Backbone interact. energy: 1.813 local terms energy: -129.370463 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -17.765 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: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -369.180128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.180128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.180128 (E_RNA) where: Base-Base interactions energy: -248.661 where: short stacking energy: -118.914 Base-Backbone interact. energy: -0.013 local terms energy: -120.506446 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -34.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -360.033852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.033852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.033852 (E_RNA) where: Base-Base interactions energy: -247.578 where: short stacking energy: -103.114 Base-Backbone interact. energy: -0.579 local terms energy: -111.876546 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -17.900 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: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -355.576366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.576366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.576366 (E_RNA) where: Base-Base interactions energy: -239.775 where: short stacking energy: -107.179 Base-Backbone interact. energy: -0.297 local terms energy: -115.504914 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -19.367 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -267.914129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.914129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.914129 (E_RNA) where: Base-Base interactions energy: -178.239 where: short stacking energy: -72.915 Base-Backbone interact. energy: -0.040 local terms energy: -89.634985 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -18.379 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -20.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -121.413796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.413796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.413796 (E_RNA) where: Base-Base interactions energy: -42.427 where: short stacking energy: -36.313 Base-Backbone interact. energy: 0.133 local terms energy: -79.119543 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -20.670 flat angles P-C4'-P energy: -8.571 tors. eta vs tors. theta energy: -5.762 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: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -111.997786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.997786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.997786 (E_RNA) where: Base-Base interactions energy: -44.605 where: short stacking energy: -37.071 Base-Backbone interact. energy: -0.371 local terms energy: -67.021484 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -15.251 flat angles P-C4'-P energy: -5.012 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: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -113.694852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.694852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.694852 (E_RNA) where: Base-Base interactions energy: -43.850 where: short stacking energy: -22.910 Base-Backbone interact. energy: 1.779 local terms energy: -71.624098 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -17.503 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: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -392.373959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.373959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.373959 (E_RNA) where: Base-Base interactions energy: -257.971 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.002 local terms energy: -134.401125 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -36.640 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: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -383.505302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.505302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.505302 (E_RNA) where: Base-Base interactions energy: -253.513 where: short stacking energy: -117.136 Base-Backbone interact. energy: -0.003 local terms energy: -129.988903 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -18.713 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -380.112183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.112183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.112183 (E_RNA) where: Base-Base interactions energy: -258.873 where: short stacking energy: -117.283 Base-Backbone interact. energy: -0.010 local terms energy: -121.229072 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -17.959 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: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -379.106214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.106214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.106214 (E_RNA) where: Base-Base interactions energy: -260.725 where: short stacking energy: -123.212 Base-Backbone interact. energy: -0.308 local terms energy: -118.073459 where: bonds (distance) C4'-P energy: -14.266 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -366.942513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.942513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.942513 (E_RNA) where: Base-Base interactions energy: -252.502 where: short stacking energy: -118.809 Base-Backbone interact. energy: -0.065 local terms energy: -114.375576 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -16.833 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: 2 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -364.255616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.255616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.255616 (E_RNA) where: Base-Base interactions energy: -241.422 where: short stacking energy: -105.084 Base-Backbone interact. energy: -0.001 local terms energy: -122.832773 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -265.250402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.250402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.250402 (E_RNA) where: Base-Base interactions energy: -167.751 where: short stacking energy: -74.254 Base-Backbone interact. energy: -0.810 local terms energy: -96.689649 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -19.021 flat angles C4'-P-C4' energy: -26.073 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -15.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -121.230403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.230403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.230403 (E_RNA) where: Base-Base interactions energy: -57.419 where: short stacking energy: -47.544 Base-Backbone interact. energy: -0.091 local terms energy: -63.720476 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -3.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -130.838822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.838822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.838822 (E_RNA) where: Base-Base interactions energy: -70.173 where: short stacking energy: -32.563 Base-Backbone interact. energy: -1.457 local terms energy: -59.208761 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -4.973 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -108.085866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.085866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.085866 (E_RNA) where: Base-Base interactions energy: -35.114 where: short stacking energy: -34.387 Base-Backbone interact. energy: -0.248 local terms energy: -72.724659 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: 0.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -398.693979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.693979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.693979 (E_RNA) where: Base-Base interactions energy: -272.161 where: short stacking energy: -122.250 Base-Backbone interact. energy: -0.801 local terms energy: -125.731846 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -27.124 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -383.287941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.287941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.287941 (E_RNA) where: Base-Base interactions energy: -259.314 where: short stacking energy: -116.688 Base-Backbone interact. energy: -0.967 local terms energy: -123.007034 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -22.472 flat angles P-C4'-P energy: -16.872 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -390.480408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.480408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.480408 (E_RNA) where: Base-Base interactions energy: -269.207 where: short stacking energy: -110.403 Base-Backbone interact. energy: -0.125 local terms energy: -121.148061 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -34.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -364.102486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.102486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.102486 (E_RNA) where: Base-Base interactions energy: -246.272 where: short stacking energy: -104.020 Base-Backbone interact. energy: -0.059 local terms energy: -117.771275 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -18.862 tors. eta vs tors. theta energy: -30.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -353.495568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.495568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.495568 (E_RNA) where: Base-Base interactions energy: -240.885 where: short stacking energy: -103.540 Base-Backbone interact. energy: -0.250 local terms energy: -112.360614 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -32.600 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: 6, replica: 2 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -363.699468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.699468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.699468 (E_RNA) where: Base-Base interactions energy: -242.537 where: short stacking energy: -105.002 Base-Backbone interact. energy: -0.168 local terms energy: -120.994399 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -272.085899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.085899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.085899 (E_RNA) where: Base-Base interactions energy: -184.712 where: short stacking energy: -66.423 Base-Backbone interact. energy: -0.266 local terms energy: -87.107132 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -19.137 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -13.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -122.178983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.178983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.178983 (E_RNA) where: Base-Base interactions energy: -46.914 where: short stacking energy: -38.296 Base-Backbone interact. energy: -0.047 local terms energy: -75.217312 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -110.647554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.647554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.647554 (E_RNA) where: Base-Base interactions energy: -41.566 where: short stacking energy: -40.669 Base-Backbone interact. energy: 2.268 local terms energy: -71.349811 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -121.431524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.431524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.431524 (E_RNA) where: Base-Base interactions energy: -43.388 where: short stacking energy: -36.404 Base-Backbone interact. energy: -0.087 local terms energy: -77.956025 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -7.908 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -393.025815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.025815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.025815 (E_RNA) where: Base-Base interactions energy: -263.975 where: short stacking energy: -119.838 Base-Backbone interact. energy: -0.045 local terms energy: -129.006047 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -38.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -387.675985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.675985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.675985 (E_RNA) where: Base-Base interactions energy: -260.330 where: short stacking energy: -113.961 Base-Backbone interact. energy: -1.615 local terms energy: -125.731141 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -25.728 flat angles P-C4'-P energy: -19.004 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: 4 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -385.078325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.078325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.078325 (E_RNA) where: Base-Base interactions energy: -266.102 where: short stacking energy: -127.309 Base-Backbone interact. energy: -0.522 local terms energy: -118.454089 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -21.020 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -372.504354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.504354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.504354 (E_RNA) where: Base-Base interactions energy: -255.668 where: short stacking energy: -118.147 Base-Backbone interact. energy: -0.023 local terms energy: -116.813693 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -36.862 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: 3 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -360.072553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.072553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.072553 (E_RNA) where: Base-Base interactions energy: -237.866 where: short stacking energy: -108.000 Base-Backbone interact. energy: -0.162 local terms energy: -122.044439 where: bonds (distance) C4'-P energy: -23.976 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -317.769522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.769522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.769522 (E_RNA) where: Base-Base interactions energy: -210.989 where: short stacking energy: -86.522 Base-Backbone interact. energy: 0.558 local terms energy: -107.338329 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -279.787723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.787723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.787723 (E_RNA) where: Base-Base interactions energy: -186.366 where: short stacking energy: -76.381 Base-Backbone interact. energy: -0.761 local terms energy: -92.660220 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -6.819 tors. eta vs tors. theta energy: -21.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -110.957216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.957216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.957216 (E_RNA) where: Base-Base interactions energy: -36.483 where: short stacking energy: -28.086 Base-Backbone interact. energy: -0.727 local terms energy: -73.746737 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -16.046 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: 2.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -121.438661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.438661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.438661 (E_RNA) where: Base-Base interactions energy: -43.646 where: short stacking energy: -43.614 Base-Backbone interact. energy: -0.223 local terms energy: -77.569507 where: bonds (distance) C4'-P energy: -16.038 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -8.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -101.669394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.669394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.669394 (E_RNA) where: Base-Base interactions energy: -42.763 where: short stacking energy: -31.245 Base-Backbone interact. energy: 1.796 local terms energy: -60.702264 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -12.520 flat angles P-C4'-P energy: -6.981 tors. eta vs tors. theta energy: 2.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -397.556180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.556180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.556180 (E_RNA) where: Base-Base interactions energy: -272.426 where: short stacking energy: -130.286 Base-Backbone interact. energy: 0.644 local terms energy: -125.773609 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -387.426375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.426375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.426375 (E_RNA) where: Base-Base interactions energy: -266.160 where: short stacking energy: -122.346 Base-Backbone interact. energy: -0.732 local terms energy: -120.534622 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -23.364 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -378.535135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.535135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.535135 (E_RNA) where: Base-Base interactions energy: -258.938 where: short stacking energy: -113.425 Base-Backbone interact. energy: -0.007 local terms energy: -119.590162 where: bonds (distance) C4'-P energy: -23.868 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -365.009223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.009223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.009223 (E_RNA) where: Base-Base interactions energy: -252.395 where: short stacking energy: -113.979 Base-Backbone interact. energy: 0.311 local terms energy: -112.924639 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -358.507791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.507791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.507791 (E_RNA) where: Base-Base interactions energy: -256.732 where: short stacking energy: -117.812 Base-Backbone interact. energy: 0.586 local terms energy: -102.362208 where: bonds (distance) C4'-P energy: -13.130 bonds (distance) P-C4' energy: -19.809 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -312.498988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.498988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.498988 (E_RNA) where: Base-Base interactions energy: -203.047 where: short stacking energy: -90.711 Base-Backbone interact. energy: 1.387 local terms energy: -110.839100 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -26.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -298.384884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.384884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.384884 (E_RNA) where: Base-Base interactions energy: -193.502 where: short stacking energy: -90.298 Base-Backbone interact. energy: -0.164 local terms energy: -104.718076 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -130.602780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.602780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.602780 (E_RNA) where: Base-Base interactions energy: -52.950 where: short stacking energy: -38.282 Base-Backbone interact. energy: 1.614 local terms energy: -79.266948 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -11.399 tors. eta vs tors. theta energy: -2.618 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: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -112.704463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.704463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.704463 (E_RNA) where: Base-Base interactions energy: -49.297 where: short stacking energy: -39.882 Base-Backbone interact. energy: -0.534 local terms energy: -62.872814 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -11.245 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: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -111.259525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.259525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.259525 (E_RNA) where: Base-Base interactions energy: -40.886 where: short stacking energy: -40.886 Base-Backbone interact. energy: -0.182 local terms energy: -70.192296 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -10.567 tors. eta vs tors. theta energy: -5.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -389.812985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.812985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.812985 (E_RNA) where: Base-Base interactions energy: -262.465 where: short stacking energy: -123.601 Base-Backbone interact. energy: -0.504 local terms energy: -126.843227 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -38.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -388.464134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.464134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.464134 (E_RNA) where: Base-Base interactions energy: -260.442 where: short stacking energy: -115.259 Base-Backbone interact. energy: -1.288 local terms energy: -126.734031 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.532 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -37.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -377.473361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.473361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.473361 (E_RNA) where: Base-Base interactions energy: -251.984 where: short stacking energy: -116.923 Base-Backbone interact. energy: -0.039 local terms energy: -125.450293 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -21.671 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: 3 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -381.221938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.221938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.221938 (E_RNA) where: Base-Base interactions energy: -257.166 where: short stacking energy: -114.916 Base-Backbone interact. energy: -0.001 local terms energy: -124.055750 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -37.340 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -371.357900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.357900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.357900 (E_RNA) where: Base-Base interactions energy: -246.948 where: short stacking energy: -108.899 Base-Backbone interact. energy: -0.163 local terms energy: -124.247689 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -37.102 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: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -313.410788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.410788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.410788 (E_RNA) where: Base-Base interactions energy: -213.407 where: short stacking energy: -96.285 Base-Backbone interact. energy: -0.234 local terms energy: -99.769388 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -19.184 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -26.004 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: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -275.863083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.863083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.863083 (E_RNA) where: Base-Base interactions energy: -182.497 where: short stacking energy: -77.607 Base-Backbone interact. energy: -0.442 local terms energy: -92.923536 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -20.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -133.080021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.080021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.080021 (E_RNA) where: Base-Base interactions energy: -61.065 where: short stacking energy: -51.282 Base-Backbone interact. energy: -0.161 local terms energy: -71.853494 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -12.744 flat angles C4'-P-C4' energy: -19.181 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -8.017 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: 360 Temperature: 1.300000 Total energy: -118.793910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.793910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.793910 (E_RNA) where: Base-Base interactions energy: -49.573 where: short stacking energy: -47.527 Base-Backbone interact. energy: -0.278 local terms energy: -68.943321 where: bonds (distance) C4'-P energy: -13.397 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -14.368 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -10.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -109.436807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.436807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.436807 (E_RNA) where: Base-Base interactions energy: -43.727 where: short stacking energy: -38.927 Base-Backbone interact. energy: 0.007 local terms energy: -65.717515 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -6.193 tors. eta vs tors. theta energy: 0.885 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: 4 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -396.774556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.774556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.774556 (E_RNA) where: Base-Base interactions energy: -264.655 where: short stacking energy: -119.046 Base-Backbone interact. energy: -0.065 local terms energy: -132.054125 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -36.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -384.937086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.937086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.937086 (E_RNA) where: Base-Base interactions energy: -263.256 where: short stacking energy: -123.130 Base-Backbone interact. energy: -0.342 local terms energy: -121.339694 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -19.837 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -376.158933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.158933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.158933 (E_RNA) where: Base-Base interactions energy: -258.824 where: short stacking energy: -116.204 Base-Backbone interact. energy: -0.284 local terms energy: -117.051023 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -374.035254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.035254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.035254 (E_RNA) where: Base-Base interactions energy: -255.149 where: short stacking energy: -112.160 Base-Backbone interact. energy: -0.022 local terms energy: -118.863893 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -18.057 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -366.961264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.961264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.961264 (E_RNA) where: Base-Base interactions energy: -251.732 where: short stacking energy: -108.734 Base-Backbone interact. energy: -0.026 local terms energy: -115.203703 where: bonds (distance) C4'-P energy: -16.557 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -301.525700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.525700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.525700 (E_RNA) where: Base-Base interactions energy: -199.722 where: short stacking energy: -89.843 Base-Backbone interact. energy: 0.377 local terms energy: -102.180035 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -17.874 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -24.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -334.375062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.375062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.375062 (E_RNA) where: Base-Base interactions energy: -233.998 where: short stacking energy: -101.275 Base-Backbone interact. energy: -0.175 local terms energy: -100.202788 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -22.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -132.980024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.980024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.980024 (E_RNA) where: Base-Base interactions energy: -47.630 where: short stacking energy: -43.481 Base-Backbone interact. energy: -0.353 local terms energy: -84.997488 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -23.475 flat angles P-C4'-P energy: -12.278 tors. eta vs tors. theta energy: -4.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -116.439382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.439382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.439382 (E_RNA) where: Base-Base interactions energy: -44.624 where: short stacking energy: -29.702 Base-Backbone interact. energy: -1.146 local terms energy: -70.669575 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -9.045 tors. eta vs tors. theta energy: -0.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -102.591312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.591312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.591312 (E_RNA) where: Base-Base interactions energy: -30.883 where: short stacking energy: -29.156 Base-Backbone interact. energy: 2.594 local terms energy: -74.302613 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -17.273 flat angles P-C4'-P energy: -11.653 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: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -394.599959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.599959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.599959 (E_RNA) where: Base-Base interactions energy: -265.623 where: short stacking energy: -127.044 Base-Backbone interact. energy: -0.761 local terms energy: -128.216047 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -37.906 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: 7 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -390.008564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.008564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.008564 (E_RNA) where: Base-Base interactions energy: -267.702 where: short stacking energy: -116.291 Base-Backbone interact. energy: -0.136 local terms energy: -122.170468 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -379.616393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.616393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.616393 (E_RNA) where: Base-Base interactions energy: -255.681 where: short stacking energy: -120.065 Base-Backbone interact. energy: -0.007 local terms energy: -123.927880 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -373.512251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.512251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.512251 (E_RNA) where: Base-Base interactions energy: -257.070 where: short stacking energy: -104.487 Base-Backbone interact. energy: -0.048 local terms energy: -116.393841 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -22.140 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -33.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -360.482382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.482382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.482382 (E_RNA) where: Base-Base interactions energy: -245.047 where: short stacking energy: -107.421 Base-Backbone interact. energy: -0.004 local terms energy: -115.431130 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -33.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -318.780068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.780068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.780068 (E_RNA) where: Base-Base interactions energy: -214.145 where: short stacking energy: -94.929 Base-Backbone interact. energy: -0.102 local terms energy: -104.532402 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: -25.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -346.468306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.468306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.468306 (E_RNA) where: Base-Base interactions energy: -231.281 where: short stacking energy: -99.457 Base-Backbone interact. energy: -0.255 local terms energy: -114.931457 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -135.409286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.409286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.409286 (E_RNA) where: Base-Base interactions energy: -43.755 where: short stacking energy: -43.755 Base-Backbone interact. energy: -0.031 local terms energy: -91.623491 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -12.907 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: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -115.662566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.662566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.662566 (E_RNA) where: Base-Base interactions energy: -54.591 where: short stacking energy: -35.088 Base-Backbone interact. energy: 0.511 local terms energy: -61.582635 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -9.112 tors. eta vs tors. theta energy: 5.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -108.578181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.578181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.578181 (E_RNA) where: Base-Base interactions energy: -41.240 where: short stacking energy: -36.593 Base-Backbone interact. energy: -0.351 local terms energy: -66.987049 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -9.448 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -392.117177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.117177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.117177 (E_RNA) where: Base-Base interactions energy: -267.258 where: short stacking energy: -117.523 Base-Backbone interact. energy: -0.004 local terms energy: -124.854947 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -388.775400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.775400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.775400 (E_RNA) where: Base-Base interactions energy: -263.818 where: short stacking energy: -120.542 Base-Backbone interact. energy: -0.325 local terms energy: -124.631720 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -23.869 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -372.486185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.486185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.486185 (E_RNA) where: Base-Base interactions energy: -257.126 where: short stacking energy: -108.117 Base-Backbone interact. energy: -0.090 local terms energy: -115.269496 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -33.608 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: 3 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -374.348884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.348884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.348884 (E_RNA) where: Base-Base interactions energy: -253.975 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.166 local terms energy: -120.208141 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -18.731 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -16.007 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: 5, replica: 8 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -361.400973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.400973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.400973 (E_RNA) where: Base-Base interactions energy: -250.626 where: short stacking energy: -115.950 Base-Backbone interact. energy: -0.300 local terms energy: -110.474868 where: bonds (distance) C4'-P energy: -16.656 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -33.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -348.405456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.405456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.405456 (E_RNA) where: Base-Base interactions energy: -237.837 where: short stacking energy: -96.198 Base-Backbone interact. energy: -0.821 local terms energy: -109.747089 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -296.759669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.759669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.759669 (E_RNA) where: Base-Base interactions energy: -198.895 where: short stacking energy: -95.089 Base-Backbone interact. energy: -0.009 local terms energy: -97.855722 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: -25.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -127.904435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.904435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.904435 (E_RNA) where: Base-Base interactions energy: -58.199 where: short stacking energy: -52.184 Base-Backbone interact. energy: 2.544 local terms energy: -72.249034 where: bonds (distance) C4'-P energy: -12.981 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -18.652 flat angles P-C4'-P energy: -13.878 tors. eta vs tors. theta energy: -6.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -103.170720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.170720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.170720 (E_RNA) where: Base-Base interactions energy: -40.984 where: short stacking energy: -41.155 Base-Backbone interact. energy: -0.055 local terms energy: -62.132377 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -13.194 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -10.262 tors. eta vs tors. theta energy: 0.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -122.412755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.412755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.412755 (E_RNA) where: Base-Base interactions energy: -54.361 where: short stacking energy: -37.713 Base-Backbone interact. energy: -1.203 local terms energy: -66.848351 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -8.343 tors. eta vs tors. theta energy: -1.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -388.713268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.713268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.713268 (E_RNA) where: Base-Base interactions energy: -260.083 where: short stacking energy: -116.866 Base-Backbone interact. energy: -0.775 local terms energy: -127.855314 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -35.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -376.977921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.977921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.977921 (E_RNA) where: Base-Base interactions energy: -260.728 where: short stacking energy: -118.887 Base-Backbone interact. energy: -0.093 local terms energy: -116.157168 where: bonds (distance) C4'-P energy: -19.199 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -375.701264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.701264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.701264 (E_RNA) where: Base-Base interactions energy: -257.041 where: short stacking energy: -101.604 Base-Backbone interact. energy: -0.248 local terms energy: -118.411430 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -32.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -368.643328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.643328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.643328 (E_RNA) where: Base-Base interactions energy: -256.264 where: short stacking energy: -110.738 Base-Backbone interact. energy: -0.379 local terms energy: -112.000390 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: -32.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -364.216088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.216088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.216088 (E_RNA) where: Base-Base interactions energy: -252.049 where: short stacking energy: -111.711 Base-Backbone interact. energy: -0.051 local terms energy: -112.115544 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -21.024 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -348.329709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.329709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.329709 (E_RNA) where: Base-Base interactions energy: -242.729 where: short stacking energy: -106.622 Base-Backbone interact. energy: -0.638 local terms energy: -104.962856 where: bonds (distance) C4'-P energy: -15.732 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -29.849 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: 364 Temperature: 1.200000 Total energy: -136.567820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.567820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.567820 (E_RNA) where: Base-Base interactions energy: -59.737 where: short stacking energy: -33.705 Base-Backbone interact. energy: -0.316 local terms energy: -76.514400 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: -1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -227.742873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.742873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.742873 (E_RNA) where: Base-Base interactions energy: -143.974 where: short stacking energy: -64.274 Base-Backbone interact. energy: -0.513 local terms energy: -83.256148 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -8.375 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: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -122.170395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.170395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.170395 (E_RNA) where: Base-Base interactions energy: -56.042 where: short stacking energy: -41.162 Base-Backbone interact. energy: 0.703 local terms energy: -66.831548 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -16.703 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: 3.240 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: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -101.860822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.860822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.860822 (E_RNA) where: Base-Base interactions energy: -33.656 where: short stacking energy: -28.615 Base-Backbone interact. energy: 2.344 local terms energy: -70.549163 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -14.600 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: 0.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -398.089477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.089477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.089477 (E_RNA) where: Base-Base interactions energy: -264.635 where: short stacking energy: -125.594 Base-Backbone interact. energy: -0.250 local terms energy: -133.204801 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -20.575 tors. eta vs tors. theta energy: -37.896 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: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -387.135612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.135612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.135612 (E_RNA) where: Base-Base interactions energy: -262.413 where: short stacking energy: -110.655 Base-Backbone interact. energy: -0.843 local terms energy: -123.880045 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -32.759 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: 1 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -386.850730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.850730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.850730 (E_RNA) where: Base-Base interactions energy: -260.203 where: short stacking energy: -118.038 Base-Backbone interact. energy: -0.157 local terms energy: -126.491619 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -36.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -358.689537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.689537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.689537 (E_RNA) where: Base-Base interactions energy: -241.370 where: short stacking energy: -105.980 Base-Backbone interact. energy: -0.004 local terms energy: -117.315168 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -31.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -361.223127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.223127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.223127 (E_RNA) where: Base-Base interactions energy: -251.268 where: short stacking energy: -109.850 Base-Backbone interact. energy: -0.123 local terms energy: -109.832677 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -31.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -315.576487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.576487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.576487 (E_RNA) where: Base-Base interactions energy: -216.316 where: short stacking energy: -86.814 Base-Backbone interact. energy: -0.004 local terms energy: -99.256500 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -20.886 flat angles P-C4'-P energy: -10.116 tors. eta vs tors. theta energy: -25.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -116.293161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.293161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.293161 (E_RNA) where: Base-Base interactions energy: -38.163 where: short stacking energy: -40.333 Base-Backbone interact. energy: -0.196 local terms energy: -77.933988 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -15.308 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: 8, replica: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -220.521840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.521840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.521840 (E_RNA) where: Base-Base interactions energy: -140.798 where: short stacking energy: -58.243 Base-Backbone interact. energy: -0.686 local terms energy: -79.038536 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -24.764 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -6.254 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: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -114.929195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.929195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.929195 (E_RNA) where: Base-Base interactions energy: -42.358 where: short stacking energy: -35.361 Base-Backbone interact. energy: -0.075 local terms energy: -72.496711 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -13.564 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -13.813 tors. eta vs tors. theta energy: -8.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -111.399939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.399939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.399939 (E_RNA) where: Base-Base interactions energy: -37.069 where: short stacking energy: -33.602 Base-Backbone interact. energy: 1.378 local terms energy: -75.708715 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -18.590 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -2.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -388.176228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.176228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.176228 (E_RNA) where: Base-Base interactions energy: -270.248 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.004 local terms energy: -117.924294 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -21.152 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: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -387.611008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.611008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.611008 (E_RNA) where: Base-Base interactions energy: -263.593 where: short stacking energy: -119.985 Base-Backbone interact. energy: -0.004 local terms energy: -124.013936 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -15.296 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: 1 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -387.839517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.839517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.839517 (E_RNA) where: Base-Base interactions energy: -267.887 where: short stacking energy: -117.193 Base-Backbone interact. energy: -0.488 local terms energy: -119.464113 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -34.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -367.812626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.812626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.812626 (E_RNA) where: Base-Base interactions energy: -243.611 where: short stacking energy: -102.779 Base-Backbone interact. energy: -0.009 local terms energy: -124.192675 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -35.353 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: 8 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -357.087644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.087644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.087644 (E_RNA) where: Base-Base interactions energy: -247.786 where: short stacking energy: -104.619 Base-Backbone interact. energy: -0.334 local terms energy: -108.967261 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.373 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -348.883467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.883467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.883467 (E_RNA) where: Base-Base interactions energy: -245.617 where: short stacking energy: -112.128 Base-Backbone interact. energy: -0.141 local terms energy: -103.126001 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -30.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -231.686557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.686557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.686557 (E_RNA) where: Base-Base interactions energy: -138.609 where: short stacking energy: -68.452 Base-Backbone interact. energy: -0.455 local terms energy: -92.622122 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -15.254 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: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -110.492029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.492029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.492029 (E_RNA) where: Base-Base interactions energy: -32.251 where: short stacking energy: -30.384 Base-Backbone interact. energy: -0.121 local terms energy: -78.120597 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: 0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -140.023062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.023062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.023062 (E_RNA) where: Base-Base interactions energy: -62.755 where: short stacking energy: -30.649 Base-Backbone interact. energy: -0.253 local terms energy: -77.015764 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -15.933 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -120.388540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.388540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.388540 (E_RNA) where: Base-Base interactions energy: -54.661 where: short stacking energy: -32.838 Base-Backbone interact. energy: -0.163 local terms energy: -65.564265 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -10.760 flat angles P-C4'-P energy: -11.774 tors. eta vs tors. theta energy: -4.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -391.422646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.422646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.422646 (E_RNA) where: Base-Base interactions energy: -262.772 where: short stacking energy: -120.416 Base-Backbone interact. energy: -0.049 local terms energy: -128.601692 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -36.789 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: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -383.603021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.603021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.603021 (E_RNA) where: Base-Base interactions energy: -261.593 where: short stacking energy: -114.759 Base-Backbone interact. energy: -0.001 local terms energy: -122.009374 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -388.137178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.137178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.137178 (E_RNA) where: Base-Base interactions energy: -268.924 where: short stacking energy: -122.269 Base-Backbone interact. energy: -0.349 local terms energy: -118.863912 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -37.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -370.997799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.997799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.997799 (E_RNA) where: Base-Base interactions energy: -250.761 where: short stacking energy: -106.341 Base-Backbone interact. energy: -0.004 local terms energy: -120.233461 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -370.672852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.672852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.672852 (E_RNA) where: Base-Base interactions energy: -251.554 where: short stacking energy: -112.354 Base-Backbone interact. energy: -0.217 local terms energy: -118.902086 where: bonds (distance) C4'-P energy: -22.654 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -33.773 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: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -352.630468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.630468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.630468 (E_RNA) where: Base-Base interactions energy: -236.762 where: short stacking energy: -106.651 Base-Backbone interact. energy: 0.445 local terms energy: -116.313927 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -245.315392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.315392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.315392 (E_RNA) where: Base-Base interactions energy: -158.519 where: short stacking energy: -62.007 Base-Backbone interact. energy: -0.450 local terms energy: -86.346782 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -6.825 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: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -145.434601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.434601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.434601 (E_RNA) where: Base-Base interactions energy: -72.508 where: short stacking energy: -38.647 Base-Backbone interact. energy: -0.291 local terms energy: -72.635862 where: bonds (distance) C4'-P energy: -14.334 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -16.435 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: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -111.515471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.515471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.515471 (E_RNA) where: Base-Base interactions energy: -40.422 where: short stacking energy: -40.422 Base-Backbone interact. energy: -0.430 local terms energy: -70.663536 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -13.709 flat angles P-C4'-P energy: -7.288 tors. eta vs tors. theta energy: -2.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -115.630371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.630371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.630371 (E_RNA) where: Base-Base interactions energy: -42.702 where: short stacking energy: -35.249 Base-Backbone interact. energy: -0.246 local terms energy: -72.682159 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -14.927 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: 2.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -390.093320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.093320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.093320 (E_RNA) where: Base-Base interactions energy: -262.638 where: short stacking energy: -122.392 Base-Backbone interact. energy: -0.225 local terms energy: -127.229871 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -17.791 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: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -381.381789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.381789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.381789 (E_RNA) where: Base-Base interactions energy: -255.538 where: short stacking energy: -117.441 Base-Backbone interact. energy: -0.516 local terms energy: -125.328049 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -37.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -376.385959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.385959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.385959 (E_RNA) where: Base-Base interactions energy: -250.047 where: short stacking energy: -115.077 Base-Backbone interact. energy: -0.052 local terms energy: -126.286929 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -31.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -372.695658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.695658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.695658 (E_RNA) where: Base-Base interactions energy: -250.880 where: short stacking energy: -114.068 Base-Backbone interact. energy: -0.282 local terms energy: -121.534390 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -36.329 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: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -359.296594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.296594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.296594 (E_RNA) where: Base-Base interactions energy: -260.215 where: short stacking energy: -115.674 Base-Backbone interact. energy: -0.164 local terms energy: -98.917619 where: bonds (distance) C4'-P energy: -16.726 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -29.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -354.231540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.231540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.231540 (E_RNA) where: Base-Base interactions energy: -240.855 where: short stacking energy: -104.504 Base-Backbone interact. energy: -0.575 local terms energy: -112.802099 where: bonds (distance) C4'-P energy: -22.426 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -249.096134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.096134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.096134 (E_RNA) where: Base-Base interactions energy: -160.917 where: short stacking energy: -71.028 Base-Backbone interact. energy: -0.954 local terms energy: -87.225881 where: bonds (distance) C4'-P energy: -16.972 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -16.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -124.351892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.351892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.351892 (E_RNA) where: Base-Base interactions energy: -62.054 where: short stacking energy: -45.658 Base-Backbone interact. energy: 0.072 local terms energy: -62.369099 where: bonds (distance) C4'-P energy: -14.171 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -11.103 flat angles P-C4'-P energy: -11.416 tors. eta vs tors. theta energy: -3.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -126.164508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.164508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.164508 (E_RNA) where: Base-Base interactions energy: -55.306 where: short stacking energy: -44.922 Base-Backbone interact. energy: -0.227 local terms energy: -70.631465 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -13.014 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -2.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -107.266312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.266312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.266312 (E_RNA) where: Base-Base interactions energy: -37.360 where: short stacking energy: -35.390 Base-Backbone interact. energy: -0.192 local terms energy: -69.713728 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -13.692 tors. eta vs tors. theta energy: 3.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -390.042051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.042051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.042051 (E_RNA) where: Base-Base interactions energy: -260.301 where: short stacking energy: -121.869 Base-Backbone interact. energy: -0.392 local terms energy: -129.348551 where: bonds (distance) C4'-P energy: -25.989 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -383.473792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.473792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.473792 (E_RNA) where: Base-Base interactions energy: -268.600 where: short stacking energy: -118.219 Base-Backbone interact. energy: -0.014 local terms energy: -114.859350 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -26.932 flat angles P-C4'-P energy: -13.171 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -382.854465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.854465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.854465 (E_RNA) where: Base-Base interactions energy: -258.128 where: short stacking energy: -113.140 Base-Backbone interact. energy: -0.240 local terms energy: -124.486119 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -17.303 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: 4, replica: 1 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -385.079543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.079543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.079543 (E_RNA) where: Base-Base interactions energy: -264.125 where: short stacking energy: -118.146 Base-Backbone interact. energy: -0.439 local terms energy: -120.515228 where: bonds (distance) C4'-P energy: -19.934 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -18.998 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: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -367.490361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.490361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.490361 (E_RNA) where: Base-Base interactions energy: -254.224 where: short stacking energy: -111.265 Base-Backbone interact. energy: -0.002 local terms energy: -113.264439 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -23.128 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -30.152 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: 6, replica: 7 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -347.570743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.570743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.570743 (E_RNA) where: Base-Base interactions energy: -233.401 where: short stacking energy: -100.093 Base-Backbone interact. energy: -2.527 local terms energy: -111.643397 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -19.017 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -33.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -273.261831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.261831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.261831 (E_RNA) where: Base-Base interactions energy: -178.287 where: short stacking energy: -76.720 Base-Backbone interact. energy: -0.463 local terms energy: -94.511045 where: bonds (distance) C4'-P energy: -20.417 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -23.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -115.638810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.638810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.638810 (E_RNA) where: Base-Base interactions energy: -41.156 where: short stacking energy: -30.128 Base-Backbone interact. energy: -0.224 local terms energy: -74.258409 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -18.354 flat angles P-C4'-P energy: -11.871 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: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -123.080327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.080327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.080327 (E_RNA) where: Base-Base interactions energy: -48.428 where: short stacking energy: -39.112 Base-Backbone interact. energy: -0.204 local terms energy: -74.447830 where: bonds (distance) C4'-P energy: -20.311 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -19.188 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -4.161 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: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -108.776486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.776486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.776486 (E_RNA) where: Base-Base interactions energy: -38.343 where: short stacking energy: -32.788 Base-Backbone interact. energy: -1.063 local terms energy: -69.370740 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -19.730 flat angles P-C4'-P energy: -12.920 tors. eta vs tors. theta energy: 6.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -381.663990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.663990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.663990 (E_RNA) where: Base-Base interactions energy: -255.698 where: short stacking energy: -119.465 Base-Backbone interact. energy: -0.001 local terms energy: -125.965177 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -25.626 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -20.594 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: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -377.552800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.552800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.552800 (E_RNA) where: Base-Base interactions energy: -254.417 where: short stacking energy: -109.703 Base-Backbone interact. energy: -0.146 local terms energy: -122.990391 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -18.010 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: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -383.690339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.690339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.690339 (E_RNA) where: Base-Base interactions energy: -257.842 where: short stacking energy: -119.176 Base-Backbone interact. energy: -0.448 local terms energy: -125.400225 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -364.368446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.368446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.368446 (E_RNA) where: Base-Base interactions energy: -248.272 where: short stacking energy: -109.178 Base-Backbone interact. energy: -0.110 local terms energy: -115.986829 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -20.307 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -30.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -371.829251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.829251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.829251 (E_RNA) where: Base-Base interactions energy: -252.236 where: short stacking energy: -115.215 Base-Backbone interact. energy: -0.284 local terms energy: -119.308915 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -24.470 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -359.150314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.150314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.150314 (E_RNA) where: Base-Base interactions energy: -244.141 where: short stacking energy: -107.242 Base-Backbone interact. energy: -0.691 local terms energy: -114.318858 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -17.695 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -298.512313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.512313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.512313 (E_RNA) where: Base-Base interactions energy: -193.866 where: short stacking energy: -82.430 Base-Backbone interact. energy: -1.921 local terms energy: -102.725268 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -23.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -128.435732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.435732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.435732 (E_RNA) where: Base-Base interactions energy: -49.694 where: short stacking energy: -43.241 Base-Backbone interact. energy: 1.420 local terms energy: -80.162222 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: 2.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -119.355673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.355673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.355673 (E_RNA) where: Base-Base interactions energy: -41.418 where: short stacking energy: -38.392 Base-Backbone interact. energy: -0.137 local terms energy: -77.801356 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -12.510 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -10.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -105.989854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.989854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.989854 (E_RNA) where: Base-Base interactions energy: -38.535 where: short stacking energy: -39.988 Base-Backbone interact. energy: 1.022 local terms energy: -68.476792 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -9.680 tors. eta vs tors. theta energy: 1.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -393.935575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.935575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.935575 (E_RNA) where: Base-Base interactions energy: -273.807 where: short stacking energy: -117.971 Base-Backbone interact. energy: -0.023 local terms energy: -120.106108 where: bonds (distance) C4'-P energy: -13.053 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -371.651262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.651262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.651262 (E_RNA) where: Base-Base interactions energy: -243.222 where: short stacking energy: -105.688 Base-Backbone interact. energy: -0.115 local terms energy: -128.313665 where: bonds (distance) C4'-P energy: -26.483 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -380.866004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.866004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.866004 (E_RNA) where: Base-Base interactions energy: -262.098 where: short stacking energy: -111.826 Base-Backbone interact. energy: -0.691 local terms energy: -118.077382 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -30.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -371.957626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.957626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.957626 (E_RNA) where: Base-Base interactions energy: -250.137 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.020 local terms energy: -121.800471 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -366.768115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.768115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.768115 (E_RNA) where: Base-Base interactions energy: -252.850 where: short stacking energy: -120.488 Base-Backbone interact. energy: -0.054 local terms energy: -113.864344 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -350.996230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.996230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.996230 (E_RNA) where: Base-Base interactions energy: -241.649 where: short stacking energy: -106.413 Base-Backbone interact. energy: -0.145 local terms energy: -109.202647 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -295.248181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.248181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.248181 (E_RNA) where: Base-Base interactions energy: -198.538 where: short stacking energy: -87.155 Base-Backbone interact. energy: -0.543 local terms energy: -96.167127 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -19.300 flat angles P-C4'-P energy: -9.165 tors. eta vs tors. theta energy: -26.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -142.526093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.526093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.526093 (E_RNA) where: Base-Base interactions energy: -72.253 where: short stacking energy: -37.016 Base-Backbone interact. energy: -0.546 local terms energy: -69.726958 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -7.264 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -106.083973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.083973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.083973 (E_RNA) where: Base-Base interactions energy: -41.076 where: short stacking energy: -33.540 Base-Backbone interact. energy: -0.496 local terms energy: -64.511765 where: bonds (distance) C4'-P energy: -13.681 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -14.445 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -2.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -124.628964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.628964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.628964 (E_RNA) where: Base-Base interactions energy: -47.535 where: short stacking energy: -32.620 Base-Backbone interact. energy: -0.837 local terms energy: -76.257107 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -12.873 flat angles P-C4'-P energy: -17.075 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: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -397.495086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.495086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.495086 (E_RNA) where: Base-Base interactions energy: -266.466 where: short stacking energy: -124.582 Base-Backbone interact. energy: -0.198 local terms energy: -130.831094 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -39.071 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: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -381.736084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.736084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.736084 (E_RNA) where: Base-Base interactions energy: -261.823 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.324 local terms energy: -119.589096 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -17.316 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: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -364.472136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.472136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.472136 (E_RNA) where: Base-Base interactions energy: -248.433 where: short stacking energy: -103.145 Base-Backbone interact. energy: -0.507 local terms energy: -115.531856 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -378.502126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.502126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.502126 (E_RNA) where: Base-Base interactions energy: -266.188 where: short stacking energy: -121.826 Base-Backbone interact. energy: -0.472 local terms energy: -111.841310 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -11.461 tors. eta vs tors. theta energy: -35.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -378.569320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.569320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.569320 (E_RNA) where: Base-Base interactions energy: -251.108 where: short stacking energy: -111.884 Base-Backbone interact. energy: -0.215 local terms energy: -127.245814 where: bonds (distance) C4'-P energy: -23.112 bonds (distance) P-C4' energy: -22.635 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -367.050824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.050824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.050824 (E_RNA) where: Base-Base interactions energy: -241.184 where: short stacking energy: -106.599 Base-Backbone interact. energy: -0.122 local terms energy: -125.745718 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -30.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -297.809462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.809462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.809462 (E_RNA) where: Base-Base interactions energy: -202.847 where: short stacking energy: -86.130 Base-Backbone interact. energy: -0.124 local terms energy: -94.838438 where: bonds (distance) C4'-P energy: -19.242 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -124.507499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.507499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.507499 (E_RNA) where: Base-Base interactions energy: -46.208 where: short stacking energy: -33.461 Base-Backbone interact. energy: -1.472 local terms energy: -76.826823 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -15.313 flat angles P-C4'-P energy: -11.189 tors. eta vs tors. theta energy: -6.764 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: 9 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -124.527856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.527856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.527856 (E_RNA) where: Base-Base interactions energy: -66.948 where: short stacking energy: -42.706 Base-Backbone interact. energy: -0.403 local terms energy: -57.177079 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -10.224 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: -0.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -111.969365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.969365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.969365 (E_RNA) where: Base-Base interactions energy: -35.701 where: short stacking energy: -35.701 Base-Backbone interact. energy: -0.084 local terms energy: -76.184340 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: 0.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -393.394234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.394234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.394234 (E_RNA) where: Base-Base interactions energy: -265.916 where: short stacking energy: -122.904 Base-Backbone interact. energy: -0.040 local terms energy: -127.438889 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -36.700 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: 2, replica: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -387.222923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.222923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.222923 (E_RNA) where: Base-Base interactions energy: -260.941 where: short stacking energy: -121.285 Base-Backbone interact. energy: -0.004 local terms energy: -126.278210 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -24.574 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -36.634 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -383.491323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.491323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.491323 (E_RNA) where: Base-Base interactions energy: -262.758 where: short stacking energy: -122.322 Base-Backbone interact. energy: -0.496 local terms energy: -120.237790 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -36.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -378.050524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.050524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.050524 (E_RNA) where: Base-Base interactions energy: -255.590 where: short stacking energy: -112.835 Base-Backbone interact. energy: -0.070 local terms energy: -122.390527 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -30.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -373.877695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.877695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.877695 (E_RNA) where: Base-Base interactions energy: -248.532 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.701 local terms energy: -124.643898 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -19.887 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -355.564875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.564875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.564875 (E_RNA) where: Base-Base interactions energy: -233.816 where: short stacking energy: -103.875 Base-Backbone interact. energy: -0.680 local terms energy: -121.068945 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -17.181 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: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -253.873831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.873831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.873831 (E_RNA) where: Base-Base interactions energy: -171.809 where: short stacking energy: -69.252 Base-Backbone interact. energy: -0.260 local terms energy: -81.805402 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -17.396 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -12.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -137.335761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.335761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.335761 (E_RNA) where: Base-Base interactions energy: -58.501 where: short stacking energy: -37.208 Base-Backbone interact. energy: -0.040 local terms energy: -78.795031 where: bonds (distance) C4'-P energy: -8.971 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -8.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -108.135482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.135482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.135482 (E_RNA) where: Base-Base interactions energy: -41.346 where: short stacking energy: -37.561 Base-Backbone interact. energy: 0.402 local terms energy: -67.191406 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -16.977 flat angles P-C4'-P energy: -5.620 tors. eta vs tors. theta energy: 2.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -112.414449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.414449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.414449 (E_RNA) where: Base-Base interactions energy: -40.896 where: short stacking energy: -39.264 Base-Backbone interact. energy: -0.081 local terms energy: -71.438006 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -11.803 tors. eta vs tors. theta energy: -1.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -394.533932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.533932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.533932 (E_RNA) where: Base-Base interactions energy: -262.960 where: short stacking energy: -120.634 Base-Backbone interact. energy: -0.012 local terms energy: -131.562389 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -37.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -384.189549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.189549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.189549 (E_RNA) where: Base-Base interactions energy: -261.527 where: short stacking energy: -115.461 Base-Backbone interact. energy: -0.024 local terms energy: -122.637850 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -16.891 tors. eta vs tors. theta energy: -34.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -390.012769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.012769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.012769 (E_RNA) where: Base-Base interactions energy: -260.475 where: short stacking energy: -114.422 Base-Backbone interact. energy: -0.901 local terms energy: -128.637001 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -39.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -368.198422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.198422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.198422 (E_RNA) where: Base-Base interactions energy: -262.708 where: short stacking energy: -110.597 Base-Backbone interact. energy: -0.076 local terms energy: -105.414237 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -10.044 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -34.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -353.263547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.263547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.263547 (E_RNA) where: Base-Base interactions energy: -238.368 where: short stacking energy: -108.208 Base-Backbone interact. energy: -0.701 local terms energy: -114.194363 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -29.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -355.657486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.657486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.657486 (E_RNA) where: Base-Base interactions energy: -249.268 where: short stacking energy: -114.295 Base-Backbone interact. energy: -0.122 local terms energy: -106.267208 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -12.901 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -275.414443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.414443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.414443 (E_RNA) where: Base-Base interactions energy: -183.789 where: short stacking energy: -71.185 Base-Backbone interact. energy: -0.049 local terms energy: -91.575995 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -15.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -125.440382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.440382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.440382 (E_RNA) where: Base-Base interactions energy: -57.537 where: short stacking energy: -41.682 Base-Backbone interact. energy: 1.254 local terms energy: -69.157125 where: bonds (distance) C4'-P energy: -11.533 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -14.006 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: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -98.664063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.664063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.664063 (E_RNA) where: Base-Base interactions energy: -39.330 where: short stacking energy: -37.624 Base-Backbone interact. energy: 1.354 local terms energy: -60.687232 where: bonds (distance) C4'-P energy: -14.647 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -14.630 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -0.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -101.266958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.266958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.266958 (E_RNA) where: Base-Base interactions energy: -29.447 where: short stacking energy: -18.673 Base-Backbone interact. energy: -0.225 local terms energy: -71.594522 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -18.619 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: 2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -396.272943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.272943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.272943 (E_RNA) where: Base-Base interactions energy: -263.143 where: short stacking energy: -117.434 Base-Backbone interact. energy: -0.165 local terms energy: -132.964261 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -36.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -381.821870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.821870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.821870 (E_RNA) where: Base-Base interactions energy: -261.687 where: short stacking energy: -121.052 Base-Backbone interact. energy: -0.003 local terms energy: -120.131559 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -28.885 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -35.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -372.096864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.096864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.096864 (E_RNA) where: Base-Base interactions energy: -252.196 where: short stacking energy: -112.124 Base-Backbone interact. energy: -0.082 local terms energy: -119.818645 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: -31.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -369.894556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.894556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.894556 (E_RNA) where: Base-Base interactions energy: -256.428 where: short stacking energy: -116.384 Base-Backbone interact. energy: -0.310 local terms energy: -113.156736 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -17.283 flat angles C4'-P-C4' energy: -20.625 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -370.141019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.141019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.141019 (E_RNA) where: Base-Base interactions energy: -255.303 where: short stacking energy: -112.186 Base-Backbone interact. energy: -0.317 local terms energy: -114.520166 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -16.230 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -19.489 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: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -361.501331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.501331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.501331 (E_RNA) where: Base-Base interactions energy: -237.799 where: short stacking energy: -101.478 Base-Backbone interact. energy: -1.180 local terms energy: -122.521691 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -24.414 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -33.326 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -227.627852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.627852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.627852 (E_RNA) where: Base-Base interactions energy: -141.174 where: short stacking energy: -67.878 Base-Backbone interact. energy: -0.194 local terms energy: -86.259370 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -8.707 tors. eta vs tors. theta energy: -19.738 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: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -128.272025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.272025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.272025 (E_RNA) where: Base-Base interactions energy: -58.952 where: short stacking energy: -32.671 Base-Backbone interact. energy: -0.925 local terms energy: -68.395603 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -9.565 tors. eta vs tors. theta energy: 0.593 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: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -126.451656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.451656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.451656 (E_RNA) where: Base-Base interactions energy: -48.071 where: short stacking energy: -35.083 Base-Backbone interact. energy: -0.042 local terms energy: -78.338745 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -4.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -104.208388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.208388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.208388 (E_RNA) where: Base-Base interactions energy: -37.579 where: short stacking energy: -35.798 Base-Backbone interact. energy: -0.214 local terms energy: -66.414915 where: bonds (distance) C4'-P energy: -9.144 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -19.062 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -3.945 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: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -397.126801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.126801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.126801 (E_RNA) where: Base-Base interactions energy: -268.012 where: short stacking energy: -125.877 Base-Backbone interact. energy: -0.227 local terms energy: -128.887269 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -37.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -388.781786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.781786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.781786 (E_RNA) where: Base-Base interactions energy: -268.877 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.024 local terms energy: -119.881091 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -36.207 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: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -371.500716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.500716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.500716 (E_RNA) where: Base-Base interactions energy: -262.982 where: short stacking energy: -107.120 Base-Backbone interact. energy: -0.407 local terms energy: -108.111335 where: bonds (distance) C4'-P energy: -16.967 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -14.954 tors. eta vs tors. theta energy: -30.345 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: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -376.153972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.153972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.153972 (E_RNA) where: Base-Base interactions energy: -254.159 where: short stacking energy: -112.557 Base-Backbone interact. energy: -0.001 local terms energy: -121.993724 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -39.154 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: 376 Temperature: 1.100000 Total energy: -359.553655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.553655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.553655 (E_RNA) where: Base-Base interactions energy: -241.818 where: short stacking energy: -111.306 Base-Backbone interact. energy: 0.911 local terms energy: -118.646070 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -355.154841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.154841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.154841 (E_RNA) where: Base-Base interactions energy: -240.657 where: short stacking energy: -106.658 Base-Backbone interact. energy: -0.009 local terms energy: -114.488891 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -31.952 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: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -236.142057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.142057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.142057 (E_RNA) where: Base-Base interactions energy: -156.113 where: short stacking energy: -66.153 Base-Backbone interact. energy: -1.026 local terms energy: -79.003321 where: bonds (distance) C4'-P energy: -8.336 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -16.851 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -16.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -136.665012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.665012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.665012 (E_RNA) where: Base-Base interactions energy: -63.505 where: short stacking energy: -34.031 Base-Backbone interact. energy: -0.927 local terms energy: -72.233055 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -5.942 tors. eta vs tors. theta energy: -7.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -111.883058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.883058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.883058 (E_RNA) where: Base-Base interactions energy: -35.209 where: short stacking energy: -35.209 Base-Backbone interact. energy: -1.071 local terms energy: -75.603082 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -106.125151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.125151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.125151 (E_RNA) where: Base-Base interactions energy: -40.586 where: short stacking energy: -35.937 Base-Backbone interact. energy: -0.179 local terms energy: -65.359549 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -17.921 flat angles C4'-P-C4' energy: -17.262 flat angles P-C4'-P energy: -11.793 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: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -401.659363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.659363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.659363 (E_RNA) where: Base-Base interactions energy: -278.133 where: short stacking energy: -121.632 Base-Backbone interact. energy: -0.001 local terms energy: -123.524880 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.656 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: 2, replica: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -382.175356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.175356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.175356 (E_RNA) where: Base-Base interactions energy: -265.724 where: short stacking energy: -121.461 Base-Backbone interact. energy: -1.217 local terms energy: -115.234477 where: bonds (distance) C4'-P energy: -13.941 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -21.364 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: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -381.848591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.848591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.848591 (E_RNA) where: Base-Base interactions energy: -256.224 where: short stacking energy: -121.022 Base-Backbone interact. energy: -0.015 local terms energy: -125.609770 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -371.681724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.681724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.681724 (E_RNA) where: Base-Base interactions energy: -250.753 where: short stacking energy: -114.905 Base-Backbone interact. energy: -0.422 local terms energy: -120.506108 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -365.120431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.120431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.120431 (E_RNA) where: Base-Base interactions energy: -250.746 where: short stacking energy: -116.464 Base-Backbone interact. energy: -0.384 local terms energy: -113.990474 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -35.760 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: 7 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -354.969780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.969780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.969780 (E_RNA) where: Base-Base interactions energy: -240.261 where: short stacking energy: -102.121 Base-Backbone interact. energy: -1.177 local terms energy: -113.531295 where: bonds (distance) C4'-P energy: -21.428 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -33.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -263.657650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.657650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.657650 (E_RNA) where: Base-Base interactions energy: -166.903 where: short stacking energy: -93.412 Base-Backbone interact. energy: -0.797 local terms energy: -95.958124 where: bonds (distance) C4'-P energy: -16.603 bonds (distance) P-C4' energy: -21.030 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -22.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -148.007534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.007534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.007534 (E_RNA) where: Base-Base interactions energy: -53.645 where: short stacking energy: -46.391 Base-Backbone interact. energy: -0.125 local terms energy: -94.237237 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -19.724 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -17.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -120.014844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.014844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.014844 (E_RNA) where: Base-Base interactions energy: -51.811 where: short stacking energy: -36.591 Base-Backbone interact. energy: -0.294 local terms energy: -67.909666 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -10.372 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -3.750 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: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -117.996691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.996691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.996691 (E_RNA) where: Base-Base interactions energy: -43.528 where: short stacking energy: -28.809 Base-Backbone interact. energy: -0.333 local terms energy: -74.135834 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -6.595 tors. eta vs tors. theta energy: -2.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -389.454813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.454813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.454813 (E_RNA) where: Base-Base interactions energy: -273.399 where: short stacking energy: -120.511 Base-Backbone interact. energy: -0.624 local terms energy: -115.431709 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.426 flat angles C4'-P-C4' energy: -23.596 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -33.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -387.571114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.571114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.571114 (E_RNA) where: Base-Base interactions energy: -264.859 where: short stacking energy: -123.245 Base-Backbone interact. energy: -0.024 local terms energy: -122.688402 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -33.212 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -382.340786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.340786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.340786 (E_RNA) where: Base-Base interactions energy: -258.080 where: short stacking energy: -121.257 Base-Backbone interact. energy: -0.001 local terms energy: -124.259174 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -370.965533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.965533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.965533 (E_RNA) where: Base-Base interactions energy: -249.641 where: short stacking energy: -111.717 Base-Backbone interact. energy: -0.285 local terms energy: -121.039060 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -35.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -368.555264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.555264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.555264 (E_RNA) where: Base-Base interactions energy: -243.868 where: short stacking energy: -97.771 Base-Backbone interact. energy: -0.623 local terms energy: -124.063684 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -354.483815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.483815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.483815 (E_RNA) where: Base-Base interactions energy: -243.930 where: short stacking energy: -112.163 Base-Backbone interact. energy: -0.028 local terms energy: -110.525791 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -16.608 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -321.836944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.836944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.836944 (E_RNA) where: Base-Base interactions energy: -214.050 where: short stacking energy: -89.805 Base-Backbone interact. energy: 0.029 local terms energy: -107.815552 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -31.206 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: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -118.116666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.116666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.116666 (E_RNA) where: Base-Base interactions energy: -50.421 where: short stacking energy: -39.386 Base-Backbone interact. energy: -0.688 local terms energy: -67.007653 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -121.296191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.296191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.296191 (E_RNA) where: Base-Base interactions energy: -53.135 where: short stacking energy: -39.349 Base-Backbone interact. energy: -0.019 local terms energy: -68.142670 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -13.668 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: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -114.347355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.347355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.347355 (E_RNA) where: Base-Base interactions energy: -46.398 where: short stacking energy: -24.812 Base-Backbone interact. energy: -0.562 local terms energy: -67.387328 where: bonds (distance) C4'-P energy: -11.189 bonds (distance) P-C4' energy: -20.412 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -14.380 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: 1, replica: 1 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -396.884562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.884562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.884562 (E_RNA) where: Base-Base interactions energy: -267.157 where: short stacking energy: -121.014 Base-Backbone interact. energy: -0.006 local terms energy: -129.721322 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.244 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -387.817760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.817760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.817760 (E_RNA) where: Base-Base interactions energy: -266.890 where: short stacking energy: -121.317 Base-Backbone interact. energy: -0.013 local terms energy: -120.914803 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -22.194 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -378.281015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.281015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.281015 (E_RNA) where: Base-Base interactions energy: -263.954 where: short stacking energy: -113.894 Base-Backbone interact. energy: -1.225 local terms energy: -113.102368 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -13.978 tors. eta vs tors. theta energy: -32.643 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: 2 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -391.762209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.762209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.762209 (E_RNA) where: Base-Base interactions energy: -264.768 where: short stacking energy: -112.544 Base-Backbone interact. energy: -0.277 local terms energy: -126.717555 where: bonds (distance) C4'-P energy: -20.324 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -26.654 flat angles P-C4'-P energy: -19.171 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: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -359.296457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.296457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.296457 (E_RNA) where: Base-Base interactions energy: -245.054 where: short stacking energy: -115.480 Base-Backbone interact. energy: -0.448 local terms energy: -113.794585 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -32.665 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: 7 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -355.282426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.282426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.282426 (E_RNA) where: Base-Base interactions energy: -245.020 where: short stacking energy: -106.068 Base-Backbone interact. energy: -0.307 local terms energy: -109.954901 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -13.988 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: 7, replica: 6 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -311.478556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.478556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.478556 (E_RNA) where: Base-Base interactions energy: -205.237 where: short stacking energy: -90.072 Base-Backbone interact. energy: 0.238 local terms energy: -106.480210 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -18.636 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -29.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -142.482641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.482641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.482641 (E_RNA) where: Base-Base interactions energy: -67.982 where: short stacking energy: -47.086 Base-Backbone interact. energy: -0.882 local terms energy: -73.618311 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -16.002 flat angles C4'-P-C4' energy: -22.217 flat angles P-C4'-P energy: -8.827 tors. eta vs tors. theta energy: -4.336 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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -121.922328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.922328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.922328 (E_RNA) where: Base-Base interactions energy: -45.285 where: short stacking energy: -31.801 Base-Backbone interact. energy: -0.222 local terms energy: -76.415917 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: 6.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -117.683560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.683560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.683560 (E_RNA) where: Base-Base interactions energy: -48.874 where: short stacking energy: -29.816 Base-Backbone interact. energy: -0.342 local terms energy: -68.467541 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -25.879 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -9.262 tors. eta vs tors. theta energy: 2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -391.835827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.835827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.835827 (E_RNA) where: Base-Base interactions energy: -262.952 where: short stacking energy: -115.280 Base-Backbone interact. energy: -0.614 local terms energy: -128.269596 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -19.035 tors. eta vs tors. theta energy: -35.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -376.997048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.997048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.997048 (E_RNA) where: Base-Base interactions energy: -260.846 where: short stacking energy: -114.372 Base-Backbone interact. energy: -0.131 local terms energy: -116.020061 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -18.473 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -33.963 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: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -397.814760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.814760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.814760 (E_RNA) where: Base-Base interactions energy: -274.850 where: short stacking energy: -127.798 Base-Backbone interact. energy: -0.002 local terms energy: -122.962397 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -361.991167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.991167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.991167 (E_RNA) where: Base-Base interactions energy: -250.594 where: short stacking energy: -115.042 Base-Backbone interact. energy: -0.017 local terms energy: -111.379889 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -16.220 flat angles C4'-P-C4' energy: -24.505 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -367.007686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.007686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.007686 (E_RNA) where: Base-Base interactions energy: -250.428 where: short stacking energy: -109.854 Base-Backbone interact. energy: -0.018 local terms energy: -116.562293 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -367.117490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.117490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.117490 (E_RNA) where: Base-Base interactions energy: -249.235 where: short stacking energy: -110.381 Base-Backbone interact. energy: -0.329 local terms energy: -117.552955 where: bonds (distance) C4'-P energy: -15.904 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -35.983 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: 7, replica: 6 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -313.562472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.562472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.562472 (E_RNA) where: Base-Base interactions energy: -219.008 where: short stacking energy: -81.752 Base-Backbone interact. energy: -0.918 local terms energy: -93.635902 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -24.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -197.538640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.538640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.538640 (E_RNA) where: Base-Base interactions energy: -108.269 where: short stacking energy: -57.987 Base-Backbone interact. energy: -0.662 local terms energy: -88.606921 where: bonds (distance) C4'-P energy: -14.260 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -14.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -127.067973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.067973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.067973 (E_RNA) where: Base-Base interactions energy: -57.248 where: short stacking energy: -35.915 Base-Backbone interact. energy: 0.048 local terms energy: -69.868688 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -7.255 tors. eta vs tors. theta energy: -4.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -114.343605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.343605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.343605 (E_RNA) where: Base-Base interactions energy: -39.436 where: short stacking energy: -18.378 Base-Backbone interact. energy: -1.582 local terms energy: -73.325500 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: 0.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -393.272783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.272783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.272783 (E_RNA) where: Base-Base interactions energy: -267.554 where: short stacking energy: -118.302 Base-Backbone interact. energy: -0.407 local terms energy: -125.311381 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -17.963 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -39.316 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: 2, replica: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -389.589462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.589462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.589462 (E_RNA) where: Base-Base interactions energy: -263.627 where: short stacking energy: -116.158 Base-Backbone interact. energy: -0.001 local terms energy: -125.961209 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -371.133008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.133008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.133008 (E_RNA) where: Base-Base interactions energy: -249.712 where: short stacking energy: -116.512 Base-Backbone interact. energy: -0.001 local terms energy: -121.419065 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -13.547 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: 4, replica: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -371.412091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.412091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.412091 (E_RNA) where: Base-Base interactions energy: -249.475 where: short stacking energy: -105.675 Base-Backbone interact. energy: -0.452 local terms energy: -121.484586 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -35.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -361.627364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.627364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.627364 (E_RNA) where: Base-Base interactions energy: -243.400 where: short stacking energy: -111.840 Base-Backbone interact. energy: -0.000 local terms energy: -118.226885 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -18.049 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -347.336342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.336342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.336342 (E_RNA) where: Base-Base interactions energy: -242.355 where: short stacking energy: -107.408 Base-Backbone interact. energy: -0.276 local terms energy: -104.705918 where: bonds (distance) C4'-P energy: -13.470 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -23.697 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -32.798 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: 6 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -306.070333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.070333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.070333 (E_RNA) where: Base-Base interactions energy: -204.854 where: short stacking energy: -98.834 Base-Backbone interact. energy: -0.954 local terms energy: -100.262282 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -24.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -120.272441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.272441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.272441 (E_RNA) where: Base-Base interactions energy: -51.805 where: short stacking energy: -44.115 Base-Backbone interact. energy: -1.036 local terms energy: -67.431673 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -128.386168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.386168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.386168 (E_RNA) where: Base-Base interactions energy: -52.959 where: short stacking energy: -44.069 Base-Backbone interact. energy: -0.195 local terms energy: -75.231740 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -18.064 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -11.345 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -102.304557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.304557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.304557 (E_RNA) where: Base-Base interactions energy: -28.387 where: short stacking energy: -27.786 Base-Backbone interact. energy: -0.604 local terms energy: -73.313818 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -15.638 flat angles P-C4'-P energy: -14.289 tors. eta vs tors. theta energy: -0.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -395.996356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.996356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.996356 (E_RNA) where: Base-Base interactions energy: -267.563 where: short stacking energy: -120.948 Base-Backbone interact. energy: -0.122 local terms energy: -128.311412 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -20.985 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: 2, replica: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -384.075211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.075211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.075211 (E_RNA) where: Base-Base interactions energy: -259.946 where: short stacking energy: -115.881 Base-Backbone interact. energy: -0.010 local terms energy: -124.119276 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -367.540480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.540480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.540480 (E_RNA) where: Base-Base interactions energy: -249.405 where: short stacking energy: -113.180 Base-Backbone interact. energy: -0.111 local terms energy: -118.024095 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -28.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -371.503429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.503429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.503429 (E_RNA) where: Base-Base interactions energy: -250.021 where: short stacking energy: -114.697 Base-Backbone interact. energy: -0.210 local terms energy: -121.272357 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -357.498324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.498324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.498324 (E_RNA) where: Base-Base interactions energy: -249.819 where: short stacking energy: -111.668 Base-Backbone interact. energy: -0.059 local terms energy: -107.620840 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -15.971 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: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -361.544943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.544943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.544943 (E_RNA) where: Base-Base interactions energy: -244.888 where: short stacking energy: -108.119 Base-Backbone interact. energy: -0.100 local terms energy: -116.556661 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -308.075346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.075346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.075346 (E_RNA) where: Base-Base interactions energy: -207.635 where: short stacking energy: -92.502 Base-Backbone interact. energy: 0.129 local terms energy: -100.569649 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -27.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -117.948543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.948543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.948543 (E_RNA) where: Base-Base interactions energy: -42.839 where: short stacking energy: -36.069 Base-Backbone interact. energy: -0.381 local terms energy: -74.728306 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -10.661 tors. eta vs tors. theta energy: -5.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -109.328041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.328041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.328041 (E_RNA) where: Base-Base interactions energy: -31.208 where: short stacking energy: -28.538 Base-Backbone interact. energy: -0.229 local terms energy: -77.891501 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -15.051 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: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -105.274419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.274419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.274419 (E_RNA) where: Base-Base interactions energy: -30.846 where: short stacking energy: -27.116 Base-Backbone interact. energy: -0.456 local terms energy: -73.972282 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -9.993 tors. eta vs tors. theta energy: 0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -385.904198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.904198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.904198 (E_RNA) where: Base-Base interactions energy: -263.145 where: short stacking energy: -111.243 Base-Backbone interact. energy: -0.420 local terms energy: -122.339282 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -32.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -387.873477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.873477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.873477 (E_RNA) where: Base-Base interactions energy: -259.696 where: short stacking energy: -111.210 Base-Backbone interact. energy: 1.313 local terms energy: -129.490341 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -36.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -376.431615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.431615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.431615 (E_RNA) where: Base-Base interactions energy: -254.599 where: short stacking energy: -112.542 Base-Backbone interact. energy: -0.217 local terms energy: -121.615261 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -33.330 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: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -372.039176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.039176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.039176 (E_RNA) where: Base-Base interactions energy: -253.059 where: short stacking energy: -105.111 Base-Backbone interact. energy: -0.231 local terms energy: -118.749778 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -362.259985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.259985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.259985 (E_RNA) where: Base-Base interactions energy: -245.422 where: short stacking energy: -107.791 Base-Backbone interact. energy: -0.001 local terms energy: -116.836860 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -14.253 tors. eta vs tors. theta energy: -35.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -348.006500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.006500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.006500 (E_RNA) where: Base-Base interactions energy: -244.882 where: short stacking energy: -103.539 Base-Backbone interact. energy: -0.126 local terms energy: -102.999152 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -304.949041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.949041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.949041 (E_RNA) where: Base-Base interactions energy: -206.888 where: short stacking energy: -82.851 Base-Backbone interact. energy: 0.706 local terms energy: -98.767861 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -11.275 tors. eta vs tors. theta energy: -24.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -118.146852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.146852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.146852 (E_RNA) where: Base-Base interactions energy: -49.015 where: short stacking energy: -48.701 Base-Backbone interact. energy: -0.124 local terms energy: -69.007585 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -18.021 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -4.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -121.519462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.519462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.519462 (E_RNA) where: Base-Base interactions energy: -43.262 where: short stacking energy: -36.467 Base-Backbone interact. energy: -0.768 local terms energy: -77.489990 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -12.508 tors. eta vs tors. theta energy: -4.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -115.460874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.460874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.460874 (E_RNA) where: Base-Base interactions energy: -48.221 where: short stacking energy: -18.249 Base-Backbone interact. energy: 0.239 local terms energy: -67.478905 where: bonds (distance) C4'-P energy: -21.498 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: 5.559 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: 1 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -391.657004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.657004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.657004 (E_RNA) where: Base-Base interactions energy: -262.188 where: short stacking energy: -119.805 Base-Backbone interact. energy: -4.162 local terms energy: -125.307632 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -23.717 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -36.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -381.385752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.385752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.385752 (E_RNA) where: Base-Base interactions energy: -261.860 where: short stacking energy: -112.813 Base-Backbone interact. energy: -0.298 local terms energy: -119.227763 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -385.392470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.392470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.392470 (E_RNA) where: Base-Base interactions energy: -259.560 where: short stacking energy: -116.064 Base-Backbone interact. energy: -0.297 local terms energy: -125.535862 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -353.387800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.387800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.387800 (E_RNA) where: Base-Base interactions energy: -244.369 where: short stacking energy: -101.317 Base-Backbone interact. energy: -0.085 local terms energy: -108.934064 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -11.113 tors. eta vs tors. theta energy: -27.941 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: 8 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -370.340200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.340200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.340200 (E_RNA) where: Base-Base interactions energy: -250.453 where: short stacking energy: -109.646 Base-Backbone interact. energy: -0.005 local terms energy: -119.881916 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -32.595 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: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -341.866394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.866394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.866394 (E_RNA) where: Base-Base interactions energy: -227.614 where: short stacking energy: -97.841 Base-Backbone interact. energy: -0.086 local terms energy: -114.166365 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -27.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -309.038707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.038707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.038707 (E_RNA) where: Base-Base interactions energy: -216.417 where: short stacking energy: -93.455 Base-Backbone interact. energy: -0.379 local terms energy: -92.242870 where: bonds (distance) C4'-P energy: -15.275 bonds (distance) P-C4' energy: -16.724 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -23.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -120.377249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.377249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.377249 (E_RNA) where: Base-Base interactions energy: -39.636 where: short stacking energy: -29.998 Base-Backbone interact. energy: 0.175 local terms energy: -80.916073 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -117.620431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.620431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.620431 (E_RNA) where: Base-Base interactions energy: -49.943 where: short stacking energy: -38.316 Base-Backbone interact. energy: -0.680 local terms energy: -66.997299 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -101.693490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.693490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.693490 (E_RNA) where: Base-Base interactions energy: -30.471 where: short stacking energy: -26.971 Base-Backbone interact. energy: -1.524 local terms energy: -69.697935 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -19.569 flat angles C4'-P-C4' energy: -17.794 flat angles P-C4'-P energy: -4.894 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -390.098435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.098435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.098435 (E_RNA) where: Base-Base interactions energy: -269.515 where: short stacking energy: -118.098 Base-Backbone interact. energy: 1.531 local terms energy: -122.113920 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -20.120 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: 2, replica: 7 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -386.137513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.137513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.137513 (E_RNA) where: Base-Base interactions energy: -256.613 where: short stacking energy: -117.089 Base-Backbone interact. energy: -0.402 local terms energy: -129.122567 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -35.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -372.463869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.463869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.463869 (E_RNA) where: Base-Base interactions energy: -246.249 where: short stacking energy: -112.995 Base-Backbone interact. energy: -0.839 local terms energy: -125.375626 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -366.888716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.888716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.888716 (E_RNA) where: Base-Base interactions energy: -247.154 where: short stacking energy: -111.689 Base-Backbone interact. energy: -0.076 local terms energy: -119.659538 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -351.239102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.239102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.239102 (E_RNA) where: Base-Base interactions energy: -241.894 where: short stacking energy: -101.156 Base-Backbone interact. energy: -0.760 local terms energy: -108.585077 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -30.401 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: 6, replica: 6 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -331.819805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.819805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.819805 (E_RNA) where: Base-Base interactions energy: -226.055 where: short stacking energy: -89.272 Base-Backbone interact. energy: -0.023 local terms energy: -105.741309 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -29.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -303.729375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.729375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.729375 (E_RNA) where: Base-Base interactions energy: -199.143 where: short stacking energy: -89.138 Base-Backbone interact. energy: -0.347 local terms energy: -104.239210 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -31.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -115.784298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.784298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.784298 (E_RNA) where: Base-Base interactions energy: -49.904 where: short stacking energy: -40.105 Base-Backbone interact. energy: 5.709 local terms energy: -71.589413 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -14.939 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -3.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -128.157415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.157415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.157415 (E_RNA) where: Base-Base interactions energy: -56.570 where: short stacking energy: -46.744 Base-Backbone interact. energy: -0.328 local terms energy: -71.259550 where: bonds (distance) C4'-P energy: -16.551 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -15.753 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -7.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -99.038916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.038916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.038916 (E_RNA) where: Base-Base interactions energy: -46.396 where: short stacking energy: -29.883 Base-Backbone interact. energy: 0.590 local terms energy: -53.232816 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -12.014 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: 6.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -400.278298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.278298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.278298 (E_RNA) where: Base-Base interactions energy: -271.039 where: short stacking energy: -126.623 Base-Backbone interact. energy: -0.020 local terms energy: -129.219725 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -27.799 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -39.523 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: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -384.979252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.979252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.979252 (E_RNA) where: Base-Base interactions energy: -260.489 where: short stacking energy: -117.982 Base-Backbone interact. energy: -0.356 local terms energy: -124.134996 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -23.187 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -14.472 tors. eta vs tors. theta energy: -35.997 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: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -375.169378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.169378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.169378 (E_RNA) where: Base-Base interactions energy: -258.200 where: short stacking energy: -116.851 Base-Backbone interact. energy: -0.092 local terms energy: -116.877687 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -16.381 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -36.978 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: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -373.296514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.296514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.296514 (E_RNA) where: Base-Base interactions energy: -257.311 where: short stacking energy: -116.637 Base-Backbone interact. energy: -0.006 local terms energy: -115.978855 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -17.795 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -35.490 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: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -353.697724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.697724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.697724 (E_RNA) where: Base-Base interactions energy: -237.532 where: short stacking energy: -106.023 Base-Backbone interact. energy: -0.206 local terms energy: -115.959387 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -27.219 flat angles P-C4'-P energy: -17.134 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: 6, replica: 6 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -322.359959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.359959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.359959 (E_RNA) where: Base-Base interactions energy: -222.134 where: short stacking energy: -93.649 Base-Backbone interact. energy: -0.007 local terms energy: -100.218844 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -13.445 tors. eta vs tors. theta energy: -25.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -296.773133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.773133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.773133 (E_RNA) where: Base-Base interactions energy: -195.914 where: short stacking energy: -89.297 Base-Backbone interact. energy: 0.787 local terms energy: -101.646615 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -22.326 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -25.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -123.969100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.969100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.969100 (E_RNA) where: Base-Base interactions energy: -62.625 where: short stacking energy: -51.137 Base-Backbone interact. energy: 1.616 local terms energy: -62.960151 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -13.031 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: 1.873 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: 386 Temperature: 1.300000 Total energy: -117.572615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.572615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.572615 (E_RNA) where: Base-Base interactions energy: -31.203 where: short stacking energy: -30.986 Base-Backbone interact. energy: -0.378 local terms energy: -85.991398 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -7.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -110.833732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.833732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.833732 (E_RNA) where: Base-Base interactions energy: -35.777 where: short stacking energy: -20.576 Base-Backbone interact. energy: -0.291 local terms energy: -74.765910 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -18.638 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -390.272364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.272364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.272364 (E_RNA) where: Base-Base interactions energy: -258.453 where: short stacking energy: -120.653 Base-Backbone interact. energy: -0.324 local terms energy: -131.494907 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -393.623282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.623282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.623282 (E_RNA) where: Base-Base interactions energy: -260.471 where: short stacking energy: -124.884 Base-Backbone interact. energy: -0.864 local terms energy: -132.288485 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -378.119473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.119473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.119473 (E_RNA) where: Base-Base interactions energy: -256.008 where: short stacking energy: -113.962 Base-Backbone interact. energy: -0.007 local terms energy: -122.104615 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -35.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -368.984326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.984326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.984326 (E_RNA) where: Base-Base interactions energy: -250.411 where: short stacking energy: -118.793 Base-Backbone interact. energy: -0.735 local terms energy: -117.838768 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -24.966 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -362.355329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.355329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.355329 (E_RNA) where: Base-Base interactions energy: -248.553 where: short stacking energy: -116.477 Base-Backbone interact. energy: -0.602 local terms energy: -113.200644 where: bonds (distance) C4'-P energy: -22.031 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -13.748 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -320.436902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.436902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.436902 (E_RNA) where: Base-Base interactions energy: -218.967 where: short stacking energy: -94.984 Base-Backbone interact. energy: -0.424 local terms energy: -101.045750 where: bonds (distance) C4'-P energy: -15.110 bonds (distance) P-C4' energy: -18.607 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -11.793 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -333.598936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.598936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.598936 (E_RNA) where: Base-Base interactions energy: -219.183 where: short stacking energy: -94.307 Base-Backbone interact. energy: -0.031 local terms energy: -114.385052 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -132.988205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.988205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.988205 (E_RNA) where: Base-Base interactions energy: -60.779 where: short stacking energy: -35.494 Base-Backbone interact. energy: -0.482 local terms energy: -71.728044 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -8.855 tors. eta vs tors. theta energy: -5.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -115.035240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.035240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.035240 (E_RNA) where: Base-Base interactions energy: -42.239 where: short stacking energy: -41.322 Base-Backbone interact. energy: -1.277 local terms energy: -71.519380 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -6.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -126.681400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.681400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.681400 (E_RNA) where: Base-Base interactions energy: -63.616 where: short stacking energy: -33.082 Base-Backbone interact. energy: -0.571 local terms energy: -62.494918 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -20.613 flat angles P-C4'-P energy: -3.919 tors. eta vs tors. theta energy: 3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -393.855660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.855660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.855660 (E_RNA) where: Base-Base interactions energy: -263.563 where: short stacking energy: -117.715 Base-Backbone interact. energy: -0.601 local terms energy: -129.691500 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -18.035 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: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -385.041532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.041532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.041532 (E_RNA) where: Base-Base interactions energy: -265.715 where: short stacking energy: -121.078 Base-Backbone interact. energy: -0.170 local terms energy: -119.156133 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -15.692 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: 3, replica: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -384.032918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.032918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.032918 (E_RNA) where: Base-Base interactions energy: -259.250 where: short stacking energy: -120.730 Base-Backbone interact. energy: -0.198 local terms energy: -124.584989 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -19.558 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: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -367.613995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.613995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.613995 (E_RNA) where: Base-Base interactions energy: -250.507 where: short stacking energy: -110.045 Base-Backbone interact. energy: -0.000 local terms energy: -117.106688 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -19.806 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -338.627226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.627226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.627226 (E_RNA) where: Base-Base interactions energy: -227.705 where: short stacking energy: -87.974 Base-Backbone interact. energy: -0.341 local terms energy: -110.581341 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -19.515 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -28.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -360.745643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.745643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.745643 (E_RNA) where: Base-Base interactions energy: -247.052 where: short stacking energy: -112.069 Base-Backbone interact. energy: -0.048 local terms energy: -113.645706 where: bonds (distance) C4'-P energy: -17.180 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -14.791 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: 7, replica: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -327.089788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.089788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.089788 (E_RNA) where: Base-Base interactions energy: -219.295 where: short stacking energy: -102.477 Base-Backbone interact. energy: -0.090 local terms energy: -107.704405 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -28.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -126.938420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.938420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.938420 (E_RNA) where: Base-Base interactions energy: -52.877 where: short stacking energy: -52.877 Base-Backbone interact. energy: -0.295 local terms energy: -73.766129 where: bonds (distance) C4'-P energy: -15.698 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -17.217 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -9.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -106.926035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.926035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.926035 (E_RNA) where: Base-Base interactions energy: -51.911 where: short stacking energy: -37.416 Base-Backbone interact. energy: 4.335 local terms energy: -59.349927 where: bonds (distance) C4'-P energy: -15.833 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -20.624 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: 3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -123.173114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.173114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.173114 (E_RNA) where: Base-Base interactions energy: -47.335 where: short stacking energy: -39.159 Base-Backbone interact. energy: 0.342 local terms energy: -76.179454 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -15.651 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -9.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -389.314761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.314761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.314761 (E_RNA) where: Base-Base interactions energy: -268.890 where: short stacking energy: -121.225 Base-Backbone interact. energy: -0.002 local terms energy: -120.422886 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -31.986 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: 7 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -387.200198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.200198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.200198 (E_RNA) where: Base-Base interactions energy: -264.903 where: short stacking energy: -106.500 Base-Backbone interact. energy: 0.473 local terms energy: -122.770071 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -32.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -373.215336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.215336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.215336 (E_RNA) where: Base-Base interactions energy: -258.983 where: short stacking energy: -116.674 Base-Backbone interact. energy: -0.206 local terms energy: -114.026707 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -20.080 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: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -373.482075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.482075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.482075 (E_RNA) where: Base-Base interactions energy: -250.673 where: short stacking energy: -103.140 Base-Backbone interact. energy: -0.227 local terms energy: -122.582389 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -34.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -346.741364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.741364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.741364 (E_RNA) where: Base-Base interactions energy: -237.142 where: short stacking energy: -93.825 Base-Backbone interact. energy: -0.049 local terms energy: -109.549928 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -28.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -359.236492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.236492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.236492 (E_RNA) where: Base-Base interactions energy: -248.962 where: short stacking energy: -115.529 Base-Backbone interact. energy: -0.942 local terms energy: -109.332319 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -20.197 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -14.730 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -324.688986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.688986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.688986 (E_RNA) where: Base-Base interactions energy: -229.989 where: short stacking energy: -96.938 Base-Backbone interact. energy: -0.010 local terms energy: -94.689966 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -21.182 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -8.234 tors. eta vs tors. theta energy: -25.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -128.248219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.248219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.248219 (E_RNA) where: Base-Base interactions energy: -54.613 where: short stacking energy: -53.668 Base-Backbone interact. energy: -0.481 local terms energy: -73.153572 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -19.443 flat angles P-C4'-P energy: -8.516 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -117.687841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.687841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.687841 (E_RNA) where: Base-Base interactions energy: -50.816 where: short stacking energy: -40.055 Base-Backbone interact. energy: -0.427 local terms energy: -66.444951 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -15.678 flat angles P-C4'-P energy: -9.839 tors. eta vs tors. theta energy: 3.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -105.417266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.417266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.417266 (E_RNA) where: Base-Base interactions energy: -34.626 where: short stacking energy: -29.132 Base-Backbone interact. energy: -0.865 local terms energy: -69.926627 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -11.494 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: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -401.806321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.806321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.806321 (E_RNA) where: Base-Base interactions energy: -273.393 where: short stacking energy: -119.747 Base-Backbone interact. energy: -1.230 local terms energy: -127.183530 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -35.215 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: 390 Temperature: 0.950000 Total energy: -381.738873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.738873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.738873 (E_RNA) where: Base-Base interactions energy: -255.081 where: short stacking energy: -114.988 Base-Backbone interact. energy: -0.001 local terms energy: -126.657317 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -22.419 flat angles C4'-P-C4' energy: -23.928 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -36.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -388.512765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.512765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.512765 (E_RNA) where: Base-Base interactions energy: -260.566 where: short stacking energy: -113.523 Base-Backbone interact. energy: -0.603 local terms energy: -127.343730 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -35.067 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: 1 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -364.550691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.550691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.550691 (E_RNA) where: Base-Base interactions energy: -243.368 where: short stacking energy: -110.956 Base-Backbone interact. energy: -0.086 local terms energy: -121.096302 where: bonds (distance) C4'-P energy: -26.321 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -20.504 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -363.114235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.114235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.114235 (E_RNA) where: Base-Base interactions energy: -251.168 where: short stacking energy: -108.284 Base-Backbone interact. energy: -0.001 local terms energy: -111.945474 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -22.807 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -34.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -310.380918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.380918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.380918 (E_RNA) where: Base-Base interactions energy: -216.441 where: short stacking energy: -89.653 Base-Backbone interact. energy: -0.954 local terms energy: -92.985725 where: bonds (distance) C4'-P energy: -13.940 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -337.990421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.990421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.990421 (E_RNA) where: Base-Base interactions energy: -230.187 where: short stacking energy: -107.630 Base-Backbone interact. energy: -0.644 local terms energy: -107.159755 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -12.919 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -14.235 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: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -122.451603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.451603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.451603 (E_RNA) where: Base-Base interactions energy: -55.140 where: short stacking energy: -29.179 Base-Backbone interact. energy: -0.347 local terms energy: -66.964806 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -9.732 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: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -115.873162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.873162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.873162 (E_RNA) where: Base-Base interactions energy: -44.904 where: short stacking energy: -43.617 Base-Backbone interact. energy: -1.155 local terms energy: -69.813841 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -9.809 tors. eta vs tors. theta energy: -1.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -106.333235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.333235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.333235 (E_RNA) where: Base-Base interactions energy: -38.083 where: short stacking energy: -37.907 Base-Backbone interact. energy: -0.114 local terms energy: -68.136883 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -17.869 flat angles P-C4'-P energy: -11.709 tors. eta vs tors. theta energy: -4.641 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: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -396.674177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.674177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.674177 (E_RNA) where: Base-Base interactions energy: -273.470 where: short stacking energy: -114.897 Base-Backbone interact. energy: 0.163 local terms energy: -123.367020 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -380.749135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.749135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.749135 (E_RNA) where: Base-Base interactions energy: -255.974 where: short stacking energy: -114.705 Base-Backbone interact. energy: -0.595 local terms energy: -124.179411 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -35.427 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: 8 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -383.670788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.670788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.670788 (E_RNA) where: Base-Base interactions energy: -260.615 where: short stacking energy: -121.371 Base-Backbone interact. energy: -0.386 local terms energy: -122.669344 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -366.257108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.257108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.257108 (E_RNA) where: Base-Base interactions energy: -252.394 where: short stacking energy: -117.077 Base-Backbone interact. energy: -0.004 local terms energy: -113.859151 where: bonds (distance) C4'-P energy: -19.669 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -15.384 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: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -354.037576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.037576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.037576 (E_RNA) where: Base-Base interactions energy: -241.254 where: short stacking energy: -101.888 Base-Backbone interact. energy: -0.350 local terms energy: -112.433972 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -15.012 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -332.431596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.431596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.431596 (E_RNA) where: Base-Base interactions energy: -223.984 where: short stacking energy: -98.204 Base-Backbone interact. energy: -0.186 local terms energy: -108.261429 where: bonds (distance) C4'-P energy: -17.940 bonds (distance) P-C4' energy: -14.977 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -29.875 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: 6 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -302.620134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.620134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.620134 (E_RNA) where: Base-Base interactions energy: -206.807 where: short stacking energy: -89.042 Base-Backbone interact. energy: -0.181 local terms energy: -95.632505 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -21.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -118.709132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.709132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.709132 (E_RNA) where: Base-Base interactions energy: -45.874 where: short stacking energy: -42.178 Base-Backbone interact. energy: -0.120 local terms energy: -72.714427 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -12.645 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -141.197725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.197725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.197725 (E_RNA) where: Base-Base interactions energy: -58.742 where: short stacking energy: -46.245 Base-Backbone interact. energy: -0.420 local terms energy: -82.036126 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -13.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -115.920189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.920189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.920189 (E_RNA) where: Base-Base interactions energy: -39.124 where: short stacking energy: -27.407 Base-Backbone interact. energy: 0.279 local terms energy: -77.075196 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -4.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -382.507690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.507690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.507690 (E_RNA) where: Base-Base interactions energy: -258.423 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.602 local terms energy: -123.482817 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -18.907 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -383.641183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.641183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.641183 (E_RNA) where: Base-Base interactions energy: -259.465 where: short stacking energy: -116.537 Base-Backbone interact. energy: 1.060 local terms energy: -125.235541 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -16.809 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: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 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: -271.252 where: short stacking energy: -122.048 Base-Backbone interact. energy: -0.583 local terms energy: -121.423835 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -18.833 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: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -364.413690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.413690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.413690 (E_RNA) where: Base-Base interactions energy: -247.787 where: short stacking energy: -113.932 Base-Backbone interact. energy: -0.032 local terms energy: -116.595091 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -19.048 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -359.994553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.994553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.994553 (E_RNA) where: Base-Base interactions energy: -247.929 where: short stacking energy: -107.625 Base-Backbone interact. energy: 2.572 local terms energy: -114.637424 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -14.762 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -370.703435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.703435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.703435 (E_RNA) where: Base-Base interactions energy: -252.718 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.008 local terms energy: -117.976980 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -321.343582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.343582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.343582 (E_RNA) where: Base-Base interactions energy: -218.057 where: short stacking energy: -96.558 Base-Backbone interact. energy: -1.612 local terms energy: -101.674378 where: bonds (distance) C4'-P energy: -15.707 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -22.214 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -122.317895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.317895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.317895 (E_RNA) where: Base-Base interactions energy: -44.718 where: short stacking energy: -42.638 Base-Backbone interact. energy: -0.888 local terms energy: -76.711907 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -14.817 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -2.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -123.477328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.477328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.477328 (E_RNA) where: Base-Base interactions energy: -44.416 where: short stacking energy: -43.458 Base-Backbone interact. energy: -0.312 local terms energy: -78.749743 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -7.638 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: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -114.960364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.960364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.960364 (E_RNA) where: Base-Base interactions energy: -40.563 where: short stacking energy: -29.009 Base-Backbone interact. energy: -0.363 local terms energy: -74.034254 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -15.759 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: 2.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -406.857807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.857807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.857807 (E_RNA) where: Base-Base interactions energy: -276.321 where: short stacking energy: -122.252 Base-Backbone interact. energy: -0.653 local terms energy: -129.883725 where: bonds (distance) C4'-P energy: -21.931 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -40.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -400.557841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.557841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.557841 (E_RNA) where: Base-Base interactions energy: -271.009 where: short stacking energy: -118.448 Base-Backbone interact. energy: -0.104 local terms energy: -129.445380 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -372.006928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.006928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.006928 (E_RNA) where: Base-Base interactions energy: -252.676 where: short stacking energy: -106.905 Base-Backbone interact. energy: -0.631 local terms energy: -118.699585 where: bonds (distance) C4'-P energy: -17.131 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -35.670 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: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -354.976379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.976379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.976379 (E_RNA) where: Base-Base interactions energy: -248.183 where: short stacking energy: -104.612 Base-Backbone interact. energy: 0.110 local terms energy: -106.903714 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -13.108 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: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -359.582444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.582444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.582444 (E_RNA) where: Base-Base interactions energy: -244.472 where: short stacking energy: -110.739 Base-Backbone interact. energy: -0.038 local terms energy: -115.072619 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -326.206747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.206747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.206747 (E_RNA) where: Base-Base interactions energy: -223.544 where: short stacking energy: -92.832 Base-Backbone interact. energy: -0.574 local terms energy: -102.088710 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -24.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -336.161607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.161607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.161607 (E_RNA) where: Base-Base interactions energy: -230.502 where: short stacking energy: -98.260 Base-Backbone interact. energy: -0.882 local terms energy: -104.778266 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -20.612 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -30.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -129.722058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.722058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.722058 (E_RNA) where: Base-Base interactions energy: -50.362 where: short stacking energy: -39.264 Base-Backbone interact. energy: 0.277 local terms energy: -79.636867 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -12.610 tors. eta vs tors. theta energy: -6.573 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: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -109.154813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.154813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.154813 (E_RNA) where: Base-Base interactions energy: -48.948 where: short stacking energy: -41.726 Base-Backbone interact. energy: -0.185 local terms energy: -60.021997 where: bonds (distance) C4'-P energy: -12.031 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -6.789 tors. eta vs tors. theta energy: -3.341 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: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -121.724093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.724093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.724093 (E_RNA) where: Base-Base interactions energy: -53.904 where: short stacking energy: -33.958 Base-Backbone interact. energy: 1.517 local terms energy: -69.336373 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -10.964 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: 0.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -385.415112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.415112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.415112 (E_RNA) where: Base-Base interactions energy: -258.829 where: short stacking energy: -112.458 Base-Backbone interact. energy: 0.207 local terms energy: -126.793003 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -36.723 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: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -387.742755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.742755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.742755 (E_RNA) where: Base-Base interactions energy: -262.613 where: short stacking energy: -119.627 Base-Backbone interact. energy: -0.328 local terms energy: -124.801427 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -19.701 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: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -376.036230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.036230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.036230 (E_RNA) where: Base-Base interactions energy: -258.747 where: short stacking energy: -112.969 Base-Backbone interact. energy: -0.175 local terms energy: -117.114384 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -16.003 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: 4, replica: 8 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -363.169281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.169281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.169281 (E_RNA) where: Base-Base interactions energy: -252.134 where: short stacking energy: -116.937 Base-Backbone interact. energy: -0.644 local terms energy: -110.391250 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -23.494 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -33.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -368.977692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.977692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.977692 (E_RNA) where: Base-Base interactions energy: -249.795 where: short stacking energy: -115.491 Base-Backbone interact. energy: -0.013 local terms energy: -119.169652 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -12.691 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -337.691121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.691121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.691121 (E_RNA) where: Base-Base interactions energy: -230.935 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.298 local terms energy: -106.458231 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -29.083 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: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -347.732820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.732820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.732820 (E_RNA) where: Base-Base interactions energy: -245.515 where: short stacking energy: -106.808 Base-Backbone interact. energy: 0.496 local terms energy: -102.714217 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -14.194 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -25.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -113.666503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.666503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.666503 (E_RNA) where: Base-Base interactions energy: -33.803 where: short stacking energy: -29.919 Base-Backbone interact. energy: -1.300 local terms energy: -78.563724 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -0.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -113.584671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.584671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.584671 (E_RNA) where: Base-Base interactions energy: -40.743 where: short stacking energy: -31.824 Base-Backbone interact. energy: 0.346 local terms energy: -73.187548 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -10.056 tors. eta vs tors. theta energy: 2.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -114.314324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.314324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.314324 (E_RNA) where: Base-Base interactions energy: -54.557 where: short stacking energy: -31.264 Base-Backbone interact. energy: 0.765 local terms energy: -60.521539 where: bonds (distance) C4'-P energy: -23.478 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -7.329 tors. eta vs tors. theta energy: 2.943 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: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -390.995868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.995868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.995868 (E_RNA) where: Base-Base interactions energy: -265.030 where: short stacking energy: -119.761 Base-Backbone interact. energy: -0.000 local terms energy: -125.965937 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -19.701 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -34.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -387.578686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.578686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.578686 (E_RNA) where: Base-Base interactions energy: -269.042 where: short stacking energy: -117.850 Base-Backbone interact. energy: -0.881 local terms energy: -117.655352 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -17.089 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -383.451087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.451087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.451087 (E_RNA) where: Base-Base interactions energy: -266.685 where: short stacking energy: -116.547 Base-Backbone interact. energy: -0.680 local terms energy: -116.085791 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -368.540451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.540451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.540451 (E_RNA) where: Base-Base interactions energy: -256.814 where: short stacking energy: -112.284 Base-Backbone interact. energy: -0.270 local terms energy: -111.456132 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -361.813547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.813547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.813547 (E_RNA) where: Base-Base interactions energy: -251.091 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.018 local terms energy: -110.704567 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -313.410186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.410186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.410186 (E_RNA) where: Base-Base interactions energy: -229.206 where: short stacking energy: -89.212 Base-Backbone interact. energy: -0.169 local terms energy: -84.035260 where: bonds (distance) C4'-P energy: -11.914 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -16.495 flat angles P-C4'-P energy: -14.081 tors. eta vs tors. theta energy: -25.679 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: 7, replica: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -333.315956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.315956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.315956 (E_RNA) where: Base-Base interactions energy: -231.543 where: short stacking energy: -93.360 Base-Backbone interact. energy: 0.476 local terms energy: -102.248545 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -25.057 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -25.340 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: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -118.803398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.803398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.803398 (E_RNA) where: Base-Base interactions energy: -50.449 where: short stacking energy: -49.522 Base-Backbone interact. energy: -0.533 local terms energy: -67.821309 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -14.941 flat angles P-C4'-P energy: -7.115 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: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -104.683873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.683873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.683873 (E_RNA) where: Base-Base interactions energy: -46.438 where: short stacking energy: -41.400 Base-Backbone interact. energy: -0.499 local terms energy: -57.747578 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -18.132 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: 1.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -112.925774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.925774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.925774 (E_RNA) where: Base-Base interactions energy: -40.193 where: short stacking energy: -39.428 Base-Backbone interact. energy: -0.290 local terms energy: -72.443559 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -15.917 flat angles C4'-P-C4' energy: -15.401 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -2.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -391.798466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.798466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.798466 (E_RNA) where: Base-Base interactions energy: -266.261 where: short stacking energy: -115.305 Base-Backbone interact. energy: -0.591 local terms energy: -124.946863 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -27.436 flat angles P-C4'-P energy: -16.896 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: 1 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -381.611950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.611950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.611950 (E_RNA) where: Base-Base interactions energy: -264.633 where: short stacking energy: -118.501 Base-Backbone interact. energy: 1.033 local terms energy: -118.011557 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -380.958487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.958487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.958487 (E_RNA) where: Base-Base interactions energy: -258.433 where: short stacking energy: -115.504 Base-Backbone interact. energy: -0.917 local terms energy: -121.608741 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -37.476 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: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -376.578585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.578585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.578585 (E_RNA) where: Base-Base interactions energy: -263.133 where: short stacking energy: -122.944 Base-Backbone interact. energy: -0.001 local terms energy: -113.444752 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -361.631604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.631604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.631604 (E_RNA) where: Base-Base interactions energy: -244.421 where: short stacking energy: -101.175 Base-Backbone interact. energy: -0.850 local terms energy: -116.360542 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -22.163 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -327.330681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.330681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.330681 (E_RNA) where: Base-Base interactions energy: -229.102 where: short stacking energy: -97.059 Base-Backbone interact. energy: -0.805 local terms energy: -97.423659 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -16.777 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -349.947829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.947829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.947829 (E_RNA) where: Base-Base interactions energy: -236.782 where: short stacking energy: -105.969 Base-Backbone interact. energy: -0.090 local terms energy: -113.076458 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -30.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -170.496760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.496760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.496760 (E_RNA) where: Base-Base interactions energy: -87.869 where: short stacking energy: -49.957 Base-Backbone interact. energy: -0.498 local terms energy: -82.130567 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -4.677 tors. eta vs tors. theta energy: -17.097 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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -117.174048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.174048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.174048 (E_RNA) where: Base-Base interactions energy: -47.500 where: short stacking energy: -16.464 Base-Backbone interact. energy: -1.198 local terms energy: -68.476006 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: 3.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -102.435230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.435230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.435230 (E_RNA) where: Base-Base interactions energy: -31.436 where: short stacking energy: -26.633 Base-Backbone interact. energy: 0.246 local terms energy: -71.244679 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -16.528 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -13.001 tors. eta vs tors. theta energy: -1.466 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: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -397.698859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.698859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.698859 (E_RNA) where: Base-Base interactions energy: -273.210 where: short stacking energy: -125.705 Base-Backbone interact. energy: -0.004 local terms energy: -124.484841 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -26.055 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -38.590 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: 7 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -391.963796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.963796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.963796 (E_RNA) where: Base-Base interactions energy: -261.920 where: short stacking energy: -117.446 Base-Backbone interact. energy: -0.387 local terms energy: -129.656488 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -376.667982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.667982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.667982 (E_RNA) where: Base-Base interactions energy: -262.140 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.037 local terms energy: -114.490332 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -367.561511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.561511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.561511 (E_RNA) where: Base-Base interactions energy: -245.579 where: short stacking energy: -104.771 Base-Backbone interact. energy: -0.119 local terms energy: -121.863966 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -364.192555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.192555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.192555 (E_RNA) where: Base-Base interactions energy: -247.286 where: short stacking energy: -112.218 Base-Backbone interact. energy: -0.294 local terms energy: -116.612443 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -16.237 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: 6, replica: 2 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -359.613968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.613968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.613968 (E_RNA) where: Base-Base interactions energy: -239.096 where: short stacking energy: -101.755 Base-Backbone interact. energy: -0.650 local terms energy: -119.868242 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -320.392513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.392513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.392513 (E_RNA) where: Base-Base interactions energy: -214.928 where: short stacking energy: -90.265 Base-Backbone interact. energy: -0.487 local terms energy: -104.976809 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -14.575 tors. eta vs tors. theta energy: -24.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -170.502681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.502681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.502681 (E_RNA) where: Base-Base interactions energy: -77.075 where: short stacking energy: -52.517 Base-Backbone interact. energy: -0.293 local terms energy: -93.135550 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -9.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -115.200808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.200808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.200808 (E_RNA) where: Base-Base interactions energy: -46.144 where: short stacking energy: -31.151 Base-Backbone interact. energy: -0.716 local terms energy: -68.340153 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -7.116 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: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -109.956771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.956771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.956771 (E_RNA) where: Base-Base interactions energy: -44.922 where: short stacking energy: -24.978 Base-Backbone interact. energy: -0.576 local terms energy: -64.458576 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: 1.369 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: 7 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -403.230314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.230314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.230314 (E_RNA) where: Base-Base interactions energy: -274.906 where: short stacking energy: -127.244 Base-Backbone interact. energy: -0.893 local terms energy: -127.431686 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -19.871 tors. eta vs tors. theta energy: -37.967 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: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -384.769505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.769505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.769505 (E_RNA) where: Base-Base interactions energy: -256.835 where: short stacking energy: -119.094 Base-Backbone interact. energy: -0.480 local terms energy: -127.454335 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -14.957 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -379.893339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.893339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.893339 (E_RNA) where: Base-Base interactions energy: -254.109 where: short stacking energy: -114.547 Base-Backbone interact. energy: -0.003 local terms energy: -125.780889 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -380.685854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.685854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.685854 (E_RNA) where: Base-Base interactions energy: -259.057 where: short stacking energy: -120.941 Base-Backbone interact. energy: -0.004 local terms energy: -121.624668 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -363.559922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.559922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.559922 (E_RNA) where: Base-Base interactions energy: -253.442 where: short stacking energy: -118.487 Base-Backbone interact. energy: -0.010 local terms energy: -110.107416 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -19.781 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -34.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -352.526646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.526646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.526646 (E_RNA) where: Base-Base interactions energy: -244.289 where: short stacking energy: -113.968 Base-Backbone interact. energy: -0.002 local terms energy: -108.235543 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -13.773 tors. eta vs tors. theta energy: -34.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -317.174937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.174937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.174937 (E_RNA) where: Base-Base interactions energy: -219.334 where: short stacking energy: -92.707 Base-Backbone interact. energy: -0.483 local terms energy: -97.357794 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -18.300 flat angles P-C4'-P energy: -15.711 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: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -188.761464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.761464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.761464 (E_RNA) where: Base-Base interactions energy: -105.663 where: short stacking energy: -68.430 Base-Backbone interact. energy: -0.149 local terms energy: -82.949417 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -16.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -110.464245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.464245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.464245 (E_RNA) where: Base-Base interactions energy: -33.412 where: short stacking energy: -33.412 Base-Backbone interact. energy: -1.193 local terms energy: -75.859923 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -12.822 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -0.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -118.207491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.207491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.207491 (E_RNA) where: Base-Base interactions energy: -49.760 where: short stacking energy: -38.638 Base-Backbone interact. energy: -0.234 local terms energy: -68.212777 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -14.255 tors. eta vs tors. theta energy: -2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -390.967388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.967388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.967388 (E_RNA) where: Base-Base interactions energy: -268.760 where: short stacking energy: -118.470 Base-Backbone interact. energy: -0.604 local terms energy: -121.603437 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.721 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -377.589385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.589385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.589385 (E_RNA) where: Base-Base interactions energy: -255.221 where: short stacking energy: -115.917 Base-Backbone interact. energy: -0.297 local terms energy: -122.071853 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -38.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -381.100944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.100944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.100944 (E_RNA) where: Base-Base interactions energy: -261.939 where: short stacking energy: -112.446 Base-Backbone interact. energy: -0.657 local terms energy: -118.505583 where: bonds (distance) C4'-P energy: -18.547 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -16.568 tors. eta vs tors. theta energy: -36.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -377.735765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.735765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.735765 (E_RNA) where: Base-Base interactions energy: -267.292 where: short stacking energy: -105.270 Base-Backbone interact. energy: -0.009 local terms energy: -110.434660 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -32.300 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: 2 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -356.479930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.479930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.479930 (E_RNA) where: Base-Base interactions energy: -247.660 where: short stacking energy: -104.852 Base-Backbone interact. energy: -0.009 local terms energy: -108.811037 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -32.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -346.825553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.825553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.825553 (E_RNA) where: Base-Base interactions energy: -239.412 where: short stacking energy: -101.524 Base-Backbone interact. energy: -0.130 local terms energy: -107.283572 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -12.138 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -309.987873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.987873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.987873 (E_RNA) where: Base-Base interactions energy: -214.397 where: short stacking energy: -82.794 Base-Backbone interact. energy: -0.139 local terms energy: -95.451757 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -23.856 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: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -119.211483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.211483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.211483 (E_RNA) where: Base-Base interactions energy: -41.340 where: short stacking energy: -26.557 Base-Backbone interact. energy: -0.094 local terms energy: -77.777779 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -7.462 tors. eta vs tors. theta energy: 1.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -122.008608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.008608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.008608 (E_RNA) where: Base-Base interactions energy: -56.978 where: short stacking energy: -30.971 Base-Backbone interact. energy: 2.676 local terms energy: -67.706633 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -15.760 flat angles P-C4'-P energy: -7.645 tors. eta vs tors. theta energy: -1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -153.326808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.326808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.326808 (E_RNA) where: Base-Base interactions energy: -82.005 where: short stacking energy: -43.454 Base-Backbone interact. energy: -1.541 local terms energy: -69.780842 where: bonds (distance) C4'-P energy: -19.555 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -15.747 flat angles P-C4'-P energy: -2.014 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: 1, replica: 7 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -394.887572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.887572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.887572 (E_RNA) where: Base-Base interactions energy: -268.871 where: short stacking energy: -124.526 Base-Backbone interact. energy: -0.012 local terms energy: -126.005040 where: bonds (distance) C4'-P energy: -19.460 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -21.953 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: 2, replica: 8 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -385.849209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.849209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.849209 (E_RNA) where: Base-Base interactions energy: -260.070 where: short stacking energy: -116.208 Base-Backbone interact. energy: -0.006 local terms energy: -125.773392 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -35.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -368.426847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.426847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.426847 (E_RNA) where: Base-Base interactions energy: -252.931 where: short stacking energy: -107.228 Base-Backbone interact. energy: -1.507 local terms energy: -113.989140 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -22.900 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -29.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -380.225124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.225124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.225124 (E_RNA) where: Base-Base interactions energy: -263.462 where: short stacking energy: -119.385 Base-Backbone interact. energy: -0.000 local terms energy: -116.763003 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -18.651 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: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -357.767815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.767815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.767815 (E_RNA) where: Base-Base interactions energy: -243.835 where: short stacking energy: -110.531 Base-Backbone interact. energy: -0.201 local terms energy: -113.731627 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -15.157 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: 6, replica: 2 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -345.807230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.807230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.807230 (E_RNA) where: Base-Base interactions energy: -241.771 where: short stacking energy: -102.829 Base-Backbone interact. energy: -0.391 local terms energy: -103.644661 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -29.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -301.699341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.699341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.699341 (E_RNA) where: Base-Base interactions energy: -206.860 where: short stacking energy: -87.619 Base-Backbone interact. energy: -0.312 local terms energy: -94.527101 where: bonds (distance) C4'-P energy: -13.767 bonds (distance) P-C4' energy: -18.809 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -20.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -148.046828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.046828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.046828 (E_RNA) where: Base-Base interactions energy: -60.325 where: short stacking energy: -49.131 Base-Backbone interact. energy: -0.415 local terms energy: -87.306563 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -13.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -120.648499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.648499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.648499 (E_RNA) where: Base-Base interactions energy: -49.210 where: short stacking energy: -46.209 Base-Backbone interact. energy: 0.677 local terms energy: -72.115949 where: bonds (distance) C4'-P energy: -16.005 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -13.091 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -97.614528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.614528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.614528 (E_RNA) where: Base-Base interactions energy: -38.010 where: short stacking energy: -25.465 Base-Backbone interact. energy: 1.323 local terms energy: -60.927671 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -13.728 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: 4.448 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: 1, replica: 7 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -397.945708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.945708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.945708 (E_RNA) where: Base-Base interactions energy: -269.558 where: short stacking energy: -124.498 Base-Backbone interact. energy: -0.036 local terms energy: -128.351965 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -380.540485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.540485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.540485 (E_RNA) where: Base-Base interactions energy: -268.331 where: short stacking energy: -117.666 Base-Backbone interact. energy: 1.217 local terms energy: -113.426656 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -30.411 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: 3, replica: 8 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -369.235977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.235977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.235977 (E_RNA) where: Base-Base interactions energy: -241.468 where: short stacking energy: -108.286 Base-Backbone interact. energy: -0.282 local terms energy: -127.485334 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -19.910 tors. eta vs tors. theta energy: -35.692 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: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -366.168183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.168183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.168183 (E_RNA) where: Base-Base interactions energy: -254.810 where: short stacking energy: -108.182 Base-Backbone interact. energy: -0.147 local terms energy: -111.211712 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -15.292 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -16.248 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: 5, replica: 3 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -356.748973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.748973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.748973 (E_RNA) where: Base-Base interactions energy: -241.890 where: short stacking energy: -107.734 Base-Backbone interact. energy: -0.019 local terms energy: -114.840114 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -20.104 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: 2 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -346.725954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.725954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.725954 (E_RNA) where: Base-Base interactions energy: -234.420 where: short stacking energy: -107.622 Base-Backbone interact. energy: -0.015 local terms energy: -112.290919 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -33.326 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: 7, replica: 6 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -306.811113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.811113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.811113 (E_RNA) where: Base-Base interactions energy: -202.970 where: short stacking energy: -78.068 Base-Backbone interact. energy: -0.392 local terms energy: -103.449598 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -22.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -115.353426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.353426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.353426 (E_RNA) where: Base-Base interactions energy: -39.086 where: short stacking energy: -32.000 Base-Backbone interact. energy: -0.566 local terms energy: -75.701494 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -14.307 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -3.082 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: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -122.763165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.763165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.763165 (E_RNA) where: Base-Base interactions energy: -48.331 where: short stacking energy: -33.622 Base-Backbone interact. energy: -0.307 local terms energy: -74.125378 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -16.333 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -103.167977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.167977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.167977 (E_RNA) where: Base-Base interactions energy: -49.617 where: short stacking energy: -38.909 Base-Backbone interact. energy: 0.962 local terms energy: -54.513364 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -14.165 flat angles C4'-P-C4' energy: -12.784 flat angles P-C4'-P energy: -5.433 tors. eta vs tors. theta energy: -5.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -389.404342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.404342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.404342 (E_RNA) where: Base-Base interactions energy: -267.350 where: short stacking energy: -112.847 Base-Backbone interact. energy: -0.608 local terms energy: -121.446023 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -382.887958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.887958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.887958 (E_RNA) where: Base-Base interactions energy: -257.681 where: short stacking energy: -113.553 Base-Backbone interact. energy: -0.211 local terms energy: -124.995934 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -33.322 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: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -382.855276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.855276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.855276 (E_RNA) where: Base-Base interactions energy: -261.560 where: short stacking energy: -118.594 Base-Backbone interact. energy: -0.041 local terms energy: -121.254304 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -35.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -383.659509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.659509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.659509 (E_RNA) where: Base-Base interactions energy: -259.248 where: short stacking energy: -119.265 Base-Backbone interact. energy: -0.013 local terms energy: -124.398055 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -361.532673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.532673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.532673 (E_RNA) where: Base-Base interactions energy: -246.094 where: short stacking energy: -105.091 Base-Backbone interact. energy: -0.486 local terms energy: -114.952778 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -21.871 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -346.060746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.060746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.060746 (E_RNA) where: Base-Base interactions energy: -228.216 where: short stacking energy: -104.192 Base-Backbone interact. energy: -0.019 local terms energy: -117.825244 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -297.162610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.162610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.162610 (E_RNA) where: Base-Base interactions energy: -194.085 where: short stacking energy: -77.840 Base-Backbone interact. energy: -0.053 local terms energy: -103.025416 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -23.736 flat angles P-C4'-P energy: -14.949 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: 9 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -121.413190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.413190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.413190 (E_RNA) where: Base-Base interactions energy: -39.088 where: short stacking energy: -34.895 Base-Backbone interact. energy: -0.072 local terms energy: -82.253801 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -19.613 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -6.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -121.568651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.568651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.568651 (E_RNA) where: Base-Base interactions energy: -48.349 where: short stacking energy: -24.539 Base-Backbone interact. energy: -1.063 local terms energy: -72.155817 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -17.486 flat angles P-C4'-P energy: -18.264 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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -109.305642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.305642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.305642 (E_RNA) where: Base-Base interactions energy: -42.152 where: short stacking energy: -26.481 Base-Backbone interact. energy: -0.542 local terms energy: -66.611655 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: 7.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -395.376089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.376089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.376089 (E_RNA) where: Base-Base interactions energy: -267.261 where: short stacking energy: -120.075 Base-Backbone interact. energy: -0.239 local terms energy: -127.876505 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -377.417658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.417658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.417658 (E_RNA) where: Base-Base interactions energy: -259.221 where: short stacking energy: -111.794 Base-Backbone interact. energy: 0.173 local terms energy: -118.369350 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -32.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -378.129481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.129481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.129481 (E_RNA) where: Base-Base interactions energy: -254.816 where: short stacking energy: -115.185 Base-Backbone interact. energy: -1.029 local terms energy: -122.284724 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -22.349 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -34.326 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: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -368.479935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.479935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.479935 (E_RNA) where: Base-Base interactions energy: -247.825 where: short stacking energy: -113.657 Base-Backbone interact. energy: -0.002 local terms energy: -120.652914 where: bonds (distance) C4'-P energy: -20.431 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -14.111 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: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -359.659935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.659935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.659935 (E_RNA) where: Base-Base interactions energy: -250.513 where: short stacking energy: -113.849 Base-Backbone interact. energy: -0.487 local terms energy: -108.659875 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -352.053279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.053279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.053279 (E_RNA) where: Base-Base interactions energy: -239.484 where: short stacking energy: -100.894 Base-Backbone interact. energy: -0.025 local terms energy: -112.544508 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -32.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -303.780628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.780628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.780628 (E_RNA) where: Base-Base interactions energy: -207.116 where: short stacking energy: -79.014 Base-Backbone interact. energy: -1.777 local terms energy: -94.888225 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -14.789 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -22.074 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: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -122.315514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.315514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.315514 (E_RNA) where: Base-Base interactions energy: -45.699 where: short stacking energy: -35.566 Base-Backbone interact. energy: 3.275 local terms energy: -79.892043 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -1.609 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: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -125.304574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.304574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.304574 (E_RNA) where: Base-Base interactions energy: -47.276 where: short stacking energy: -39.037 Base-Backbone interact. energy: 0.042 local terms energy: -78.071365 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -17.650 flat angles P-C4'-P energy: -12.788 tors. eta vs tors. theta energy: -4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -107.675439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.675439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.675439 (E_RNA) where: Base-Base interactions energy: -32.803 where: short stacking energy: -24.289 Base-Backbone interact. energy: 2.920 local terms energy: -77.792988 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -393.062400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.062400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.062400 (E_RNA) where: Base-Base interactions energy: -262.274 where: short stacking energy: -116.504 Base-Backbone interact. energy: -0.180 local terms energy: -130.608048 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -37.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -391.413024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.413024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.413024 (E_RNA) where: Base-Base interactions energy: -262.957 where: short stacking energy: -118.924 Base-Backbone interact. energy: -2.394 local terms energy: -126.062434 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -379.102922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.102922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.102922 (E_RNA) where: Base-Base interactions energy: -263.499 where: short stacking energy: -114.416 Base-Backbone interact. energy: -1.627 local terms energy: -113.977159 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -18.534 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -12.857 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: 4, replica: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -375.305571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.305571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.305571 (E_RNA) where: Base-Base interactions energy: -256.387 where: short stacking energy: -114.752 Base-Backbone interact. energy: -0.406 local terms energy: -118.513202 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -18.932 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: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -369.414194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.414194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.414194 (E_RNA) where: Base-Base interactions energy: -245.494 where: short stacking energy: -108.458 Base-Backbone interact. energy: -0.039 local terms energy: -123.880924 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -354.792284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.792284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.792284 (E_RNA) where: Base-Base interactions energy: -243.526 where: short stacking energy: -105.745 Base-Backbone interact. energy: -0.001 local terms energy: -111.265092 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -312.674274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.674274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.674274 (E_RNA) where: Base-Base interactions energy: -209.709 where: short stacking energy: -89.724 Base-Backbone interact. energy: -1.034 local terms energy: -101.931065 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -24.226 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: 8, replica: 5 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -121.487717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.487717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.487717 (E_RNA) where: Base-Base interactions energy: -47.291 where: short stacking energy: -44.983 Base-Backbone interact. energy: -0.233 local terms energy: -73.963747 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -13.899 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -11.798 tors. eta vs tors. theta energy: -6.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -124.607901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.607901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.607901 (E_RNA) where: Base-Base interactions energy: -48.976 where: short stacking energy: -48.433 Base-Backbone interact. energy: -0.288 local terms energy: -75.343492 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -9.847 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: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -102.375528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.375528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.375528 (E_RNA) where: Base-Base interactions energy: -36.887 where: short stacking energy: -20.785 Base-Backbone interact. energy: -0.623 local terms energy: -64.866438 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -7.747 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: 1, replica: 7 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -389.262638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.262638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.262638 (E_RNA) where: Base-Base interactions energy: -259.357 where: short stacking energy: -119.275 Base-Backbone interact. energy: -0.373 local terms energy: -129.532709 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -386.115318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.115318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.115318 (E_RNA) where: Base-Base interactions energy: -263.459 where: short stacking energy: -111.720 Base-Backbone interact. energy: -0.010 local terms energy: -122.646402 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -17.039 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -387.577042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.577042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.577042 (E_RNA) where: Base-Base interactions energy: -257.804 where: short stacking energy: -108.149 Base-Backbone interact. energy: -0.828 local terms energy: -128.944694 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -19.330 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: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -374.803903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.803903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.803903 (E_RNA) where: Base-Base interactions energy: -253.009 where: short stacking energy: -111.838 Base-Backbone interact. energy: -0.003 local terms energy: -121.792357 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -30.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -367.112667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.112667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.112667 (E_RNA) where: Base-Base interactions energy: -257.709 where: short stacking energy: -119.585 Base-Backbone interact. energy: 0.048 local terms energy: -109.451795 where: bonds (distance) C4'-P energy: -18.985 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -31.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -357.924380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.924380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.924380 (E_RNA) where: Base-Base interactions energy: -247.685 where: short stacking energy: -108.644 Base-Backbone interact. energy: -0.400 local terms energy: -109.839243 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -19.808 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -311.774510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.774510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.774510 (E_RNA) where: Base-Base interactions energy: -208.728 where: short stacking energy: -84.974 Base-Backbone interact. energy: -0.613 local terms energy: -102.432903 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -24.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -121.624469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.624469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.624469 (E_RNA) where: Base-Base interactions energy: -49.210 where: short stacking energy: -38.817 Base-Backbone interact. energy: -0.065 local terms energy: -72.350068 where: bonds (distance) C4'-P energy: -15.159 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -18.383 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -12.153 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: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -121.020314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.020314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.020314 (E_RNA) where: Base-Base interactions energy: -46.308 where: short stacking energy: -37.473 Base-Backbone interact. energy: -0.447 local terms energy: -74.265834 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -7.385 flat angles P-C4'-P energy: -16.947 tors. eta vs tors. theta energy: -6.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -112.015252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.015252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.015252 (E_RNA) where: Base-Base interactions energy: -45.351 where: short stacking energy: -38.486 Base-Backbone interact. energy: -0.204 local terms energy: -66.460108 where: bonds (distance) C4'-P energy: -15.898 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -15.564 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: 1.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -396.026654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.026654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.026654 (E_RNA) where: Base-Base interactions energy: -274.963 where: short stacking energy: -126.195 Base-Backbone interact. energy: -0.003 local terms energy: -121.060113 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -16.401 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: 2, replica: 7 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -380.834553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.834553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.834553 (E_RNA) where: Base-Base interactions energy: -264.340 where: short stacking energy: -121.506 Base-Backbone interact. energy: -0.020 local terms energy: -116.474028 where: bonds (distance) C4'-P energy: -18.114 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -18.064 tors. eta vs tors. theta energy: -32.075 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -373.778626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.778626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.778626 (E_RNA) where: Base-Base interactions energy: -253.884 where: short stacking energy: -106.932 Base-Backbone interact. energy: -0.058 local terms energy: -119.836774 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -36.636 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: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -377.085807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.085807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.085807 (E_RNA) where: Base-Base interactions energy: -253.367 where: short stacking energy: -107.106 Base-Backbone interact. energy: -0.595 local terms energy: -123.124130 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -20.171 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -355.811717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.811717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.811717 (E_RNA) where: Base-Base interactions energy: -247.880 where: short stacking energy: -114.049 Base-Backbone interact. energy: -0.521 local terms energy: -107.411622 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -16.907 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: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -354.433772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.433772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.433772 (E_RNA) where: Base-Base interactions energy: -236.112 where: short stacking energy: -101.206 Base-Backbone interact. energy: -0.001 local terms energy: -118.321407 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -20.893 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -16.626 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: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -313.028919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.028919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.028919 (E_RNA) where: Base-Base interactions energy: -212.014 where: short stacking energy: -87.521 Base-Backbone interact. energy: -0.830 local terms energy: -100.184449 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -22.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -129.800014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.800014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.800014 (E_RNA) where: Base-Base interactions energy: -58.737 where: short stacking energy: -42.575 Base-Backbone interact. energy: 0.574 local terms energy: -71.637579 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -7.937 tors. eta vs tors. theta energy: 2.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -109.611759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.611759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.611759 (E_RNA) where: Base-Base interactions energy: -41.127 where: short stacking energy: -16.168 Base-Backbone interact. energy: -0.519 local terms energy: -67.965633 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -9.246 tors. eta vs tors. theta energy: 3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -115.748206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.748206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.748206 (E_RNA) where: Base-Base interactions energy: -42.534 where: short stacking energy: -33.109 Base-Backbone interact. energy: -1.172 local terms energy: -72.041565 where: bonds (distance) C4'-P energy: -18.345 bonds (distance) P-C4' energy: -14.181 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -4.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -397.790600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.790600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.790600 (E_RNA) where: Base-Base interactions energy: -267.662 where: short stacking energy: -127.688 Base-Backbone interact. energy: -2.075 local terms energy: -128.053371 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -386.513404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.513404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.513404 (E_RNA) where: Base-Base interactions energy: -266.548 where: short stacking energy: -114.983 Base-Backbone interact. energy: -0.371 local terms energy: -119.594349 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -16.341 tors. eta vs tors. theta energy: -36.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -374.679620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.679620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.679620 (E_RNA) where: Base-Base interactions energy: -257.555 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.111 local terms energy: -117.014164 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -35.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -362.607661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.607661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.607661 (E_RNA) where: Base-Base interactions energy: -245.292 where: short stacking energy: -114.032 Base-Backbone interact. energy: -0.823 local terms energy: -116.493177 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -16.269 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: 5, replica: 4 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -356.939358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.939358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.939358 (E_RNA) where: Base-Base interactions energy: -247.847 where: short stacking energy: -105.863 Base-Backbone interact. energy: -0.026 local terms energy: -109.066964 where: bonds (distance) C4'-P energy: -12.883 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -32.709 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: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -354.260997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.260997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.260997 (E_RNA) where: Base-Base interactions energy: -246.450 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.434 local terms energy: -107.377105 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -19.249 flat angles P-C4'-P energy: -16.509 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: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -295.192974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.192974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.192974 (E_RNA) where: Base-Base interactions energy: -193.171 where: short stacking energy: -72.163 Base-Backbone interact. energy: -0.193 local terms energy: -101.828176 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -19.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -129.175916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.175916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.175916 (E_RNA) where: Base-Base interactions energy: -63.343 where: short stacking energy: -40.193 Base-Backbone interact. energy: 0.359 local terms energy: -66.192203 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -10.042 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -2.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -104.887415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.887415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.887415 (E_RNA) where: Base-Base interactions energy: -33.790 where: short stacking energy: -30.444 Base-Backbone interact. energy: -1.472 local terms energy: -69.625401 where: bonds (distance) C4'-P energy: -18.317 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -17.756 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -113.573165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.573165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.573165 (E_RNA) where: Base-Base interactions energy: -55.392 where: short stacking energy: -33.733 Base-Backbone interact. energy: 1.735 local terms energy: -59.916368 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -14.109 flat angles C4'-P-C4' energy: -14.250 flat angles P-C4'-P energy: -3.895 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -397.613980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.613980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.613980 (E_RNA) where: Base-Base interactions energy: -266.867 where: short stacking energy: -118.397 Base-Backbone interact. energy: -1.167 local terms energy: -129.579598 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -38.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -379.286818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.286818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.286818 (E_RNA) where: Base-Base interactions energy: -256.941 where: short stacking energy: -114.175 Base-Backbone interact. energy: -0.079 local terms energy: -122.266784 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -20.263 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -37.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -387.094336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.094336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.094336 (E_RNA) where: Base-Base interactions energy: -271.658 where: short stacking energy: -116.342 Base-Backbone interact. energy: 2.452 local terms energy: -117.888220 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -20.734 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: 4, replica: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -371.177239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.177239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.177239 (E_RNA) where: Base-Base interactions energy: -248.635 where: short stacking energy: -114.126 Base-Backbone interact. energy: -0.006 local terms energy: -122.535984 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -322.991414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.991414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.991414 (E_RNA) where: Base-Base interactions energy: -217.751 where: short stacking energy: -96.004 Base-Backbone interact. energy: 1.232 local terms energy: -106.472777 where: bonds (distance) C4'-P energy: -17.296 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -345.735285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.735285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.735285 (E_RNA) where: Base-Base interactions energy: -240.063 where: short stacking energy: -100.129 Base-Backbone interact. energy: -1.043 local terms energy: -104.629026 where: bonds (distance) C4'-P energy: -18.523 bonds (distance) P-C4' energy: -17.266 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -30.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -308.754949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.754949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.754949 (E_RNA) where: Base-Base interactions energy: -212.059 where: short stacking energy: -89.772 Base-Backbone interact. energy: -0.019 local terms energy: -96.677192 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -20.846 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -11.407 tors. eta vs tors. theta energy: -21.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -136.932269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.932269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.932269 (E_RNA) where: Base-Base interactions energy: -57.268 where: short stacking energy: -45.382 Base-Backbone interact. energy: 0.237 local terms energy: -79.901909 where: bonds (distance) C4'-P energy: -16.866 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -15.928 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: 9, replica: 9 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -134.167325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.167325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.167325 (E_RNA) where: Base-Base interactions energy: -54.494 where: short stacking energy: -54.494 Base-Backbone interact. energy: 0.387 local terms energy: -80.059976 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -15.431 flat angles P-C4'-P energy: -11.790 tors. eta vs tors. theta energy: -11.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -107.582238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.582238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.582238 (E_RNA) where: Base-Base interactions energy: -44.326 where: short stacking energy: -23.342 Base-Backbone interact. energy: -1.082 local terms energy: -62.174173 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -5.533 tors. eta vs tors. theta energy: 1.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -385.862899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.862899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.862899 (E_RNA) where: Base-Base interactions energy: -260.617 where: short stacking energy: -120.553 Base-Backbone interact. energy: -0.139 local terms energy: -125.106417 where: bonds (distance) C4'-P energy: -23.152 bonds (distance) P-C4' energy: -18.865 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -383.336213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.336213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.336213 (E_RNA) where: Base-Base interactions energy: -268.598 where: short stacking energy: -120.449 Base-Backbone interact. energy: -0.004 local terms energy: -114.734657 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -379.497121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.497121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.497121 (E_RNA) where: Base-Base interactions energy: -254.912 where: short stacking energy: -117.523 Base-Backbone interact. energy: -0.000 local terms energy: -124.584841 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -372.719491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.719491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.719491 (E_RNA) where: Base-Base interactions energy: -259.120 where: short stacking energy: -113.547 Base-Backbone interact. energy: -0.867 local terms energy: -112.732552 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -16.576 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -339.842213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.842213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.842213 (E_RNA) where: Base-Base interactions energy: -233.595 where: short stacking energy: -97.341 Base-Backbone interact. energy: -0.022 local terms energy: -106.224809 where: bonds (distance) C4'-P energy: -16.457 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -28.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -325.251281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.251281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.251281 (E_RNA) where: Base-Base interactions energy: -211.589 where: short stacking energy: -91.808 Base-Backbone interact. energy: -0.983 local terms energy: -112.679641 where: bonds (distance) C4'-P energy: -19.180 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -28.425 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: 7, replica: 3 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -354.640975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.640975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.640975 (E_RNA) where: Base-Base interactions energy: -243.798 where: short stacking energy: -104.607 Base-Backbone interact. energy: 0.159 local terms energy: -111.002232 where: bonds (distance) C4'-P energy: -15.802 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -18.045 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: 8, replica: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -118.641603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.641603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.641603 (E_RNA) where: Base-Base interactions energy: -45.328 where: short stacking energy: -43.912 Base-Backbone interact. energy: -0.190 local terms energy: -73.123868 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -7.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -116.683753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.683753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.683753 (E_RNA) where: Base-Base interactions energy: -37.387 where: short stacking energy: -37.002 Base-Backbone interact. energy: -0.143 local terms energy: -79.153868 where: bonds (distance) C4'-P energy: -15.403 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -1.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -106.349967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.349967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.349967 (E_RNA) where: Base-Base interactions energy: -36.122 where: short stacking energy: -36.222 Base-Backbone interact. energy: -0.148 local terms energy: -70.080573 where: bonds (distance) C4'-P energy: -18.313 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -12.505 tors. eta vs tors. theta energy: -4.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -396.303358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.303358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.303358 (E_RNA) where: Base-Base interactions energy: -279.643 where: short stacking energy: -117.639 Base-Backbone interact. energy: -0.332 local terms energy: -116.328104 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -17.124 tors. eta vs tors. theta energy: -31.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -391.017671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.017671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.017671 (E_RNA) where: Base-Base interactions energy: -269.252 where: short stacking energy: -116.774 Base-Backbone interact. energy: -0.718 local terms energy: -121.047584 where: bonds (distance) C4'-P energy: -16.521 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -386.757482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.757482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.757482 (E_RNA) where: Base-Base interactions energy: -266.816 where: short stacking energy: -124.437 Base-Backbone interact. energy: 0.501 local terms energy: -120.441890 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.664 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: 8 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -367.287113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.287113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.287113 (E_RNA) where: Base-Base interactions energy: -247.529 where: short stacking energy: -108.476 Base-Backbone interact. energy: -0.100 local terms energy: -119.657265 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -25.704 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -37.163 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: 6 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -329.093277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.093277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.093277 (E_RNA) where: Base-Base interactions energy: -224.576 where: short stacking energy: -96.552 Base-Backbone interact. energy: -0.199 local terms energy: -104.318432 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -8.375 tors. eta vs tors. theta energy: -32.758 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: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -362.703417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.703417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.703417 (E_RNA) where: Base-Base interactions energy: -249.711 where: short stacking energy: -109.434 Base-Backbone interact. energy: -0.001 local terms energy: -112.991788 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -21.373 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -337.516699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.516699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.516699 (E_RNA) where: Base-Base interactions energy: -236.595 where: short stacking energy: -105.997 Base-Backbone interact. energy: -0.026 local terms energy: -100.896508 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -18.039 flat angles C4'-P-C4' energy: -22.557 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -31.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -129.235585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.235585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.235585 (E_RNA) where: Base-Base interactions energy: -53.385 where: short stacking energy: -32.902 Base-Backbone interact. energy: 1.626 local terms energy: -77.476974 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -12.309 tors. eta vs tors. theta energy: 0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -122.656395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.656395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.656395 (E_RNA) where: Base-Base interactions energy: -51.037 where: short stacking energy: -47.496 Base-Backbone interact. energy: -0.813 local terms energy: -70.805778 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: 2.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -114.728247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.728247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.728247 (E_RNA) where: Base-Base interactions energy: -39.303 where: short stacking energy: -37.187 Base-Backbone interact. energy: 3.169 local terms energy: -78.594886 where: bonds (distance) C4'-P energy: -13.918 bonds (distance) P-C4' energy: -18.928 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -12.000 tors. eta vs tors. theta energy: -11.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -382.755447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.755447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.755447 (E_RNA) where: Base-Base interactions energy: -265.528 where: short stacking energy: -111.922 Base-Backbone interact. energy: -0.310 local terms energy: -116.917241 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -16.583 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -398.061900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.061900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.061900 (E_RNA) where: Base-Base interactions energy: -272.830 where: short stacking energy: -121.630 Base-Backbone interact. energy: -0.001 local terms energy: -125.231188 where: bonds (distance) C4'-P energy: -18.814 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -28.237 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -378.597403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.597403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.597403 (E_RNA) where: Base-Base interactions energy: -255.110 where: short stacking energy: -112.119 Base-Backbone interact. energy: -0.031 local terms energy: -123.456222 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -17.975 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: 4, replica: 6 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -339.174478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.174478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.174478 (E_RNA) where: Base-Base interactions energy: -233.547 where: short stacking energy: -101.049 Base-Backbone interact. energy: -0.007 local terms energy: -105.620493 where: bonds (distance) C4'-P energy: -16.096 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -356.269415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.269415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.269415 (E_RNA) where: Base-Base interactions energy: -242.043 where: short stacking energy: -104.450 Base-Backbone interact. energy: -1.098 local terms energy: -113.128600 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -31.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -361.501434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.501434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.501434 (E_RNA) where: Base-Base interactions energy: -249.945 where: short stacking energy: -116.496 Base-Backbone interact. energy: -1.357 local terms energy: -110.200083 where: bonds (distance) C4'-P energy: -15.492 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -312.865167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.865167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.865167 (E_RNA) where: Base-Base interactions energy: -205.295 where: short stacking energy: -91.401 Base-Backbone interact. energy: -0.631 local terms energy: -106.939775 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -27.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -123.705377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.705377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.705377 (E_RNA) where: Base-Base interactions energy: -44.147 where: short stacking energy: -24.520 Base-Backbone interact. energy: -0.198 local terms energy: -79.359526 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -1.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -108.350330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.350330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.350330 (E_RNA) where: Base-Base interactions energy: -32.894 where: short stacking energy: -32.044 Base-Backbone interact. energy: -0.469 local terms energy: -74.986506 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -1.166 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: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -115.672653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.672653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.672653 (E_RNA) where: Base-Base interactions energy: -35.273 where: short stacking energy: -30.613 Base-Backbone interact. energy: -0.591 local terms energy: -79.808784 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: 1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -392.676317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.676317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.676317 (E_RNA) where: Base-Base interactions energy: -272.497 where: short stacking energy: -124.823 Base-Backbone interact. energy: 0.593 local terms energy: -120.771966 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -393.024023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.024023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.024023 (E_RNA) where: Base-Base interactions energy: -257.028 where: short stacking energy: -119.567 Base-Backbone interact. energy: -0.413 local terms energy: -135.583074 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -381.975928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.975928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.975928 (E_RNA) where: Base-Base interactions energy: -256.247 where: short stacking energy: -108.312 Base-Backbone interact. energy: -0.084 local terms energy: -125.645304 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -31.973 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: 6 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -329.257910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.257910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.257910 (E_RNA) where: Base-Base interactions energy: -219.224 where: short stacking energy: -85.233 Base-Backbone interact. energy: -0.102 local terms energy: -109.932319 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -26.940 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: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -365.084866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.084866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.084866 (E_RNA) where: Base-Base interactions energy: -249.715 where: short stacking energy: -105.160 Base-Backbone interact. energy: -0.034 local terms energy: -115.335425 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -33.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -342.392073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.392073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.392073 (E_RNA) where: Base-Base interactions energy: -234.335 where: short stacking energy: -107.281 Base-Backbone interact. energy: -0.003 local terms energy: -108.053466 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -10.100 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -308.182598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.182598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.182598 (E_RNA) where: Base-Base interactions energy: -208.203 where: short stacking energy: -88.717 Base-Backbone interact. energy: -0.096 local terms energy: -99.883560 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -21.953 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: 8, replica: 10 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -124.263222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.263222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.263222 (E_RNA) where: Base-Base interactions energy: -45.308 where: short stacking energy: -45.308 Base-Backbone interact. energy: -0.067 local terms energy: -78.887356 where: bonds (distance) C4'-P energy: -23.093 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -2.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -134.426119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.426119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.426119 (E_RNA) where: Base-Base interactions energy: -53.273 where: short stacking energy: -43.901 Base-Backbone interact. energy: -0.912 local terms energy: -80.241100 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -14.773 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: -10.145 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: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -104.143863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.143863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.143863 (E_RNA) where: Base-Base interactions energy: -35.182 where: short stacking energy: -27.589 Base-Backbone interact. energy: -0.345 local terms energy: -68.617246 where: bonds (distance) C4'-P energy: -19.579 bonds (distance) P-C4' energy: -19.165 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: 1.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -390.758335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.758335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.758335 (E_RNA) where: Base-Base interactions energy: -268.101 where: short stacking energy: -125.184 Base-Backbone interact. energy: -0.073 local terms energy: -122.584333 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -14.944 tors. eta vs tors. theta energy: -36.287 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: 2, replica: 1 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -379.557722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.557722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.557722 (E_RNA) where: Base-Base interactions energy: -256.961 where: short stacking energy: -116.333 Base-Backbone interact. energy: 1.185 local terms energy: -123.782416 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -25.937 flat angles P-C4'-P energy: -19.021 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: 3, replica: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -380.150987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.150987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.150987 (E_RNA) where: Base-Base interactions energy: -254.721 where: short stacking energy: -112.909 Base-Backbone interact. energy: -0.062 local terms energy: -125.368300 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -34.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -377.033156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.033156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.033156 (E_RNA) where: Base-Base interactions energy: -251.657 where: short stacking energy: -115.623 Base-Backbone interact. energy: -0.095 local terms energy: -125.281839 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -37.983 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: 6 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -330.398977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.398977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.398977 (E_RNA) where: Base-Base interactions energy: -226.915 where: short stacking energy: -93.121 Base-Backbone interact. energy: -0.094 local terms energy: -103.390138 where: bonds (distance) C4'-P energy: -20.571 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -29.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -316.040111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.040111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.040111 (E_RNA) where: Base-Base interactions energy: -217.851 where: short stacking energy: -97.823 Base-Backbone interact. energy: -0.478 local terms energy: -97.711827 where: bonds (distance) C4'-P energy: -15.557 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -21.495 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -30.139 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: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -282.089788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.089788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.089788 (E_RNA) where: Base-Base interactions energy: -198.309 where: short stacking energy: -84.370 Base-Backbone interact. energy: -0.103 local terms energy: -83.678067 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: -19.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -136.240169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.240169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.240169 (E_RNA) where: Base-Base interactions energy: -57.843 where: short stacking energy: -44.258 Base-Backbone interact. energy: 1.546 local terms energy: -79.943836 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -12.719 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -120.093535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.093535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.093535 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -30.105 Base-Backbone interact. energy: -0.017 local terms energy: -71.181793 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -19.384 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -17.112 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: 10, replica: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -109.779599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.779599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.779599 (E_RNA) where: Base-Base interactions energy: -34.299 where: short stacking energy: -32.342 Base-Backbone interact. energy: -0.178 local terms energy: -75.302001 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -15.029 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: 1 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -391.053204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.053204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.053204 (E_RNA) where: Base-Base interactions energy: -269.321 where: short stacking energy: -120.750 Base-Backbone interact. energy: -0.028 local terms energy: -121.704326 where: bonds (distance) C4'-P energy: -14.619 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -27.679 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -377.127334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.127334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.127334 (E_RNA) where: Base-Base interactions energy: -249.355 where: short stacking energy: -111.763 Base-Backbone interact. energy: -0.358 local terms energy: -127.414228 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -369.642887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.642887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.642887 (E_RNA) where: Base-Base interactions energy: -246.340 where: short stacking energy: -109.205 Base-Backbone interact. energy: -0.051 local terms energy: -123.252185 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -367.158158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.158158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.158158 (E_RNA) where: Base-Base interactions energy: -248.176 where: short stacking energy: -114.839 Base-Backbone interact. energy: 0.269 local terms energy: -119.250422 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -25.273 flat angles P-C4'-P energy: -20.326 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: 5, replica: 6 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -345.068003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.068003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.068003 (E_RNA) where: Base-Base interactions energy: -237.403 where: short stacking energy: -93.829 Base-Backbone interact. energy: -1.015 local terms energy: -106.650305 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -307.000649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.000649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.000649 (E_RNA) where: Base-Base interactions energy: -203.500 where: short stacking energy: -91.906 Base-Backbone interact. energy: -0.456 local terms energy: -103.044648 where: bonds (distance) C4'-P energy: -17.095 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -23.788 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -27.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -305.975069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.975069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.975069 (E_RNA) where: Base-Base interactions energy: -202.985 where: short stacking energy: -92.453 Base-Backbone interact. energy: -1.789 local terms energy: -101.201189 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -22.810 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -11.782 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: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -130.878811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.878811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.878811 (E_RNA) where: Base-Base interactions energy: -52.295 where: short stacking energy: -43.789 Base-Backbone interact. energy: -0.856 local terms energy: -77.727825 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -7.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -169.613039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.613039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.613039 (E_RNA) where: Base-Base interactions energy: -82.820 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.111 local terms energy: -86.681608 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -8.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -109.626688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.626688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.626688 (E_RNA) where: Base-Base interactions energy: -44.274 where: short stacking energy: -32.106 Base-Backbone interact. energy: 0.288 local terms energy: -65.640249 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: 2.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -391.348115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.348115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.348115 (E_RNA) where: Base-Base interactions energy: -266.423 where: short stacking energy: -111.502 Base-Backbone interact. energy: -1.143 local terms energy: -123.782053 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -24.971 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -382.541392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.541392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.541392 (E_RNA) where: Base-Base interactions energy: -255.204 where: short stacking energy: -119.435 Base-Backbone interact. energy: 0.050 local terms energy: -127.386977 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -377.170423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.170423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.170423 (E_RNA) where: Base-Base interactions energy: -245.526 where: short stacking energy: -110.362 Base-Backbone interact. energy: -0.727 local terms energy: -130.916469 where: bonds (distance) C4'-P energy: -22.076 bonds (distance) P-C4' energy: -27.319 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -345.922358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.922358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.922358 (E_RNA) where: Base-Base interactions energy: -230.353 where: short stacking energy: -95.983 Base-Backbone interact. energy: -0.108 local terms energy: -115.461327 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -11.011 tors. eta vs tors. theta energy: -32.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -372.749428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.749428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.749428 (E_RNA) where: Base-Base interactions energy: -251.066 where: short stacking energy: -112.300 Base-Backbone interact. energy: -0.297 local terms energy: -121.386346 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -21.813 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: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -310.033411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.033411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.033411 (E_RNA) where: Base-Base interactions energy: -212.523 where: short stacking energy: -90.656 Base-Backbone interact. energy: -0.015 local terms energy: -97.495594 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -25.149 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: 8 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -300.207762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.207762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.207762 (E_RNA) where: Base-Base interactions energy: -206.051 where: short stacking energy: -95.262 Base-Backbone interact. energy: 0.532 local terms energy: -94.689359 where: bonds (distance) C4'-P energy: -19.609 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -14.774 tors. eta vs tors. theta energy: -25.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -146.374548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.374548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.374548 (E_RNA) where: Base-Base interactions energy: -63.877 where: short stacking energy: -37.412 Base-Backbone interact. energy: -0.673 local terms energy: -81.824180 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -0.704 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: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -115.586153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.586153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.586153 (E_RNA) where: Base-Base interactions energy: -49.584 where: short stacking energy: -30.272 Base-Backbone interact. energy: -1.022 local terms energy: -64.980024 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -16.050 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -130.029653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.029653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.029653 (E_RNA) where: Base-Base interactions energy: -65.217 where: short stacking energy: -45.907 Base-Backbone interact. energy: 0.029 local terms energy: -64.841386 where: bonds (distance) C4'-P energy: -16.070 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -8.129 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: 4 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -384.755052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.755052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.755052 (E_RNA) where: Base-Base interactions energy: -249.887 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.610 local terms energy: -134.257920 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.134 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -384.583823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.583823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.583823 (E_RNA) where: Base-Base interactions energy: -257.300 where: short stacking energy: -119.518 Base-Backbone interact. energy: -0.167 local terms energy: -127.117327 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -36.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -383.499705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.499705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.499705 (E_RNA) where: Base-Base interactions energy: -260.542 where: short stacking energy: -115.184 Base-Backbone interact. energy: -0.796 local terms energy: -122.161480 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -27.818 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -33.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -327.535903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.535903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.535903 (E_RNA) where: Base-Base interactions energy: -227.770 where: short stacking energy: -92.191 Base-Backbone interact. energy: 0.546 local terms energy: -100.312246 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -26.341 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: 5, replica: 2 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -366.191078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.191078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.191078 (E_RNA) where: Base-Base interactions energy: -249.593 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.014 local terms energy: -116.584237 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -34.687 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: 3 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -317.679834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.679834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.679834 (E_RNA) where: Base-Base interactions energy: -210.012 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.179 local terms energy: -107.488455 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -25.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -312.766218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.766218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.766218 (E_RNA) where: Base-Base interactions energy: -205.242 where: short stacking energy: -88.943 Base-Backbone interact. energy: -0.458 local terms energy: -107.066519 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -24.541 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: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -156.165496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.165496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.165496 (E_RNA) where: Base-Base interactions energy: -76.952 where: short stacking energy: -45.236 Base-Backbone interact. energy: -0.169 local terms energy: -79.043602 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -18.377 flat angles P-C4'-P energy: -11.317 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: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -115.030987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.030987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.030987 (E_RNA) where: Base-Base interactions energy: -38.537 where: short stacking energy: -38.537 Base-Backbone interact. energy: -0.342 local terms energy: -76.151726 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -5.883 tors. eta vs tors. theta energy: -1.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -122.235389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.235389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.235389 (E_RNA) where: Base-Base interactions energy: -53.716 where: short stacking energy: -42.592 Base-Backbone interact. energy: 1.683 local terms energy: -70.202694 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -17.945 flat angles P-C4'-P energy: -13.270 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: 1, replica: 4 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -386.159698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.159698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.159698 (E_RNA) where: Base-Base interactions energy: -256.800 where: short stacking energy: -117.958 Base-Backbone interact. energy: -0.776 local terms energy: -128.582843 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -389.165739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.165739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.165739 (E_RNA) where: Base-Base interactions energy: -265.565 where: short stacking energy: -117.424 Base-Backbone interact. energy: -0.079 local terms energy: -123.521539 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -36.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -379.587776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.587776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.587776 (E_RNA) where: Base-Base interactions energy: -256.699 where: short stacking energy: -114.524 Base-Backbone interact. energy: -0.092 local terms energy: -122.797041 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -19.325 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: 4, replica: 2 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -373.672331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.672331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.672331 (E_RNA) where: Base-Base interactions energy: -250.778 where: short stacking energy: -113.715 Base-Backbone interact. energy: -0.616 local terms energy: -122.278915 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -26.642 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -31.638 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: 417 Temperature: 1.100000 Total energy: -327.018975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.018975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.018975 (E_RNA) where: Base-Base interactions energy: -220.288 where: short stacking energy: -99.036 Base-Backbone interact. energy: -0.554 local terms energy: -106.177376 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -338.379448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.379448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.379448 (E_RNA) where: Base-Base interactions energy: -231.874 where: short stacking energy: -99.617 Base-Backbone interact. energy: -0.585 local terms energy: -105.920806 where: bonds (distance) C4'-P energy: -12.168 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -33.498 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: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -311.166052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.166052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.166052 (E_RNA) where: Base-Base interactions energy: -213.716 where: short stacking energy: -96.318 Base-Backbone interact. energy: -0.558 local terms energy: -96.891509 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -13.235 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -28.029 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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -123.317282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.317282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.317282 (E_RNA) where: Base-Base interactions energy: -42.776 where: short stacking energy: -33.175 Base-Backbone interact. energy: -0.389 local terms energy: -80.152285 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -27.571 flat angles C4'-P-C4' energy: -17.848 flat angles P-C4'-P energy: -15.706 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: 9, replica: 9 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -110.449735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.449735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.449735 (E_RNA) where: Base-Base interactions energy: -44.339 where: short stacking energy: -44.339 Base-Backbone interact. energy: 1.415 local terms energy: -67.525025 where: bonds (distance) C4'-P energy: -13.220 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: 1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -103.767231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.767231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.767231 (E_RNA) where: Base-Base interactions energy: -37.443 where: short stacking energy: -31.544 Base-Backbone interact. energy: -0.331 local terms energy: -65.993408 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -23.441 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -15.303 tors. eta vs tors. theta energy: 4.674 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: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -387.522418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.522418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.522418 (E_RNA) where: Base-Base interactions energy: -266.266 where: short stacking energy: -123.348 Base-Backbone interact. energy: -0.033 local terms energy: -121.222513 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -394.283887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.283887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.283887 (E_RNA) where: Base-Base interactions energy: -266.485 where: short stacking energy: -117.778 Base-Backbone interact. energy: -0.001 local terms energy: -127.797896 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -25.673 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -375.270958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.270958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.270958 (E_RNA) where: Base-Base interactions energy: -255.438 where: short stacking energy: -114.083 Base-Backbone interact. energy: -0.077 local terms energy: -119.755401 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -363.765831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.765831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.765831 (E_RNA) where: Base-Base interactions energy: -244.214 where: short stacking energy: -106.615 Base-Backbone interact. energy: -0.725 local terms energy: -118.826765 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -25.609 flat angles C4'-P-C4' energy: -27.016 flat angles P-C4'-P energy: -15.885 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -359.762076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.762076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.762076 (E_RNA) where: Base-Base interactions energy: -241.308 where: short stacking energy: -105.934 Base-Backbone interact. energy: -0.023 local terms energy: -118.430936 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -14.142 tors. eta vs tors. theta energy: -30.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -336.070799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.070799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.070799 (E_RNA) where: Base-Base interactions energy: -222.912 where: short stacking energy: -88.258 Base-Backbone interact. energy: 0.263 local terms energy: -113.422003 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -25.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -315.127377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.127377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.127377 (E_RNA) where: Base-Base interactions energy: -206.663 where: short stacking energy: -96.223 Base-Backbone interact. energy: -0.166 local terms energy: -108.298889 where: bonds (distance) C4'-P energy: -18.855 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -29.184 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: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -123.542445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.542445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.542445 (E_RNA) where: Base-Base interactions energy: -44.984 where: short stacking energy: -32.378 Base-Backbone interact. energy: -0.409 local terms energy: -78.150206 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -0.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -115.408075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.408075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.408075 (E_RNA) where: Base-Base interactions energy: -37.545 where: short stacking energy: -29.054 Base-Backbone interact. energy: -0.453 local terms energy: -77.409949 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -15.557 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -6.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -108.545122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.545122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.545122 (E_RNA) where: Base-Base interactions energy: -38.210 where: short stacking energy: -36.752 Base-Backbone interact. energy: -0.675 local terms energy: -69.660438 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -17.729 flat angles P-C4'-P energy: -8.258 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -389.206454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.206454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.206454 (E_RNA) where: Base-Base interactions energy: -261.465 where: short stacking energy: -113.859 Base-Backbone interact. energy: -1.006 local terms energy: -126.735819 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -379.764394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.764394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.764394 (E_RNA) where: Base-Base interactions energy: -255.366 where: short stacking energy: -110.638 Base-Backbone interact. energy: -0.633 local terms energy: -123.765855 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -18.113 tors. eta vs tors. theta energy: -33.907 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: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -377.023591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.023591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.023591 (E_RNA) where: Base-Base interactions energy: -264.067 where: short stacking energy: -112.561 Base-Backbone interact. energy: -0.101 local terms energy: -112.855915 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -36.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -369.399382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.399382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.399382 (E_RNA) where: Base-Base interactions energy: -246.738 where: short stacking energy: -104.293 Base-Backbone interact. energy: -0.001 local terms energy: -122.659815 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -36.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -360.435722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.435722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.435722 (E_RNA) where: Base-Base interactions energy: -250.801 where: short stacking energy: -98.592 Base-Backbone interact. energy: 0.287 local terms energy: -109.921251 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -288.870909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.870909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.870909 (E_RNA) where: Base-Base interactions energy: -178.771 where: short stacking energy: -87.166 Base-Backbone interact. energy: -0.013 local terms energy: -110.087742 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -24.196 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -13.511 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -321.220536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.220536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.220536 (E_RNA) where: Base-Base interactions energy: -223.427 where: short stacking energy: -93.414 Base-Backbone interact. energy: -0.682 local terms energy: -97.112067 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -27.477 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: 9 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -134.540400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.540400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.540400 (E_RNA) where: Base-Base interactions energy: -61.970 where: short stacking energy: -46.849 Base-Backbone interact. energy: -0.460 local terms energy: -72.109897 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -8.012 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -120.753542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.753542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.753542 (E_RNA) where: Base-Base interactions energy: -47.035 where: short stacking energy: -30.293 Base-Backbone interact. energy: -0.519 local terms energy: -73.199510 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -19.007 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -13.338 tors. eta vs tors. theta energy: -0.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -122.865427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.865427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.865427 (E_RNA) where: Base-Base interactions energy: -59.158 where: short stacking energy: -25.689 Base-Backbone interact. energy: -0.342 local terms energy: -63.365406 where: bonds (distance) C4'-P energy: -16.330 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -18.817 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: 3.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -392.836102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.836102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.836102 (E_RNA) where: Base-Base interactions energy: -274.016 where: short stacking energy: -128.271 Base-Backbone interact. energy: -0.603 local terms energy: -118.217069 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -372.249902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.249902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.249902 (E_RNA) where: Base-Base interactions energy: -258.060 where: short stacking energy: -112.914 Base-Backbone interact. energy: -0.667 local terms energy: -113.523201 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -382.925134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.925134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.925134 (E_RNA) where: Base-Base interactions energy: -259.564 where: short stacking energy: -121.892 Base-Backbone interact. energy: -0.352 local terms energy: -123.009690 where: bonds (distance) C4'-P energy: -17.457 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -37.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -375.702622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.702622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.702622 (E_RNA) where: Base-Base interactions energy: -257.414 where: short stacking energy: -108.748 Base-Backbone interact. energy: 0.780 local terms energy: -119.068669 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -30.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -361.106505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.106505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.106505 (E_RNA) where: Base-Base interactions energy: -244.345 where: short stacking energy: -117.540 Base-Backbone interact. energy: -0.706 local terms energy: -116.055480 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -36.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -269.438821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.438821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.438821 (E_RNA) where: Base-Base interactions energy: -183.302 where: short stacking energy: -73.076 Base-Backbone interact. energy: -0.271 local terms energy: -85.866281 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -16.368 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -14.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -313.951775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.951775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.951775 (E_RNA) where: Base-Base interactions energy: -209.105 where: short stacking energy: -84.502 Base-Backbone interact. energy: 1.446 local terms energy: -106.292610 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -26.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -124.317819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.317819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.317819 (E_RNA) where: Base-Base interactions energy: -39.878 where: short stacking energy: -35.756 Base-Backbone interact. energy: -0.172 local terms energy: -84.267734 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -23.229 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -4.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -137.268933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.268933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.268933 (E_RNA) where: Base-Base interactions energy: -68.345 where: short stacking energy: -35.332 Base-Backbone interact. energy: -0.352 local terms energy: -68.572221 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -16.145 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -0.033 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: 420 Temperature: 1.350000 Total energy: -108.535690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.535690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.535690 (E_RNA) where: Base-Base interactions energy: -53.395 where: short stacking energy: -36.923 Base-Backbone interact. energy: -0.358 local terms energy: -54.782669 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -13.629 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: 421 Temperature: 0.900000 Total energy: -403.824900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.824900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.824900 (E_RNA) where: Base-Base interactions energy: -277.097 where: short stacking energy: -122.277 Base-Backbone interact. energy: -0.002 local terms energy: -126.725943 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -18.952 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: 2, replica: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -382.695981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.695981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.695981 (E_RNA) where: Base-Base interactions energy: -261.516 where: short stacking energy: -116.045 Base-Backbone interact. energy: 0.138 local terms energy: -121.317885 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -35.759 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: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -378.292702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.292702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.292702 (E_RNA) where: Base-Base interactions energy: -254.831 where: short stacking energy: -114.794 Base-Backbone interact. energy: -0.105 local terms energy: -123.356032 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -376.267210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.267210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.267210 (E_RNA) where: Base-Base interactions energy: -260.958 where: short stacking energy: -119.816 Base-Backbone interact. energy: -0.032 local terms energy: -115.277125 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -13.458 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -365.794318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.794318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.794318 (E_RNA) where: Base-Base interactions energy: -247.599 where: short stacking energy: -108.072 Base-Backbone interact. energy: -0.270 local terms energy: -117.925405 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -14.568 tors. eta vs tors. theta energy: -33.550 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: 6 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -323.592399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.592399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.592399 (E_RNA) where: Base-Base interactions energy: -219.972 where: short stacking energy: -91.683 Base-Backbone interact. energy: -0.038 local terms energy: -103.582386 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -19.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -332.309109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.309109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.309109 (E_RNA) where: Base-Base interactions energy: -229.194 where: short stacking energy: -96.387 Base-Backbone interact. energy: -0.950 local terms energy: -102.165371 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -13.476 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: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -144.702657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.702657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.702657 (E_RNA) where: Base-Base interactions energy: -81.291 where: short stacking energy: -39.768 Base-Backbone interact. energy: -1.506 local terms energy: -61.905054 where: bonds (distance) C4'-P energy: -18.759 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -7.616 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: 1.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -123.669841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.669841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.669841 (E_RNA) where: Base-Base interactions energy: -53.930 where: short stacking energy: -44.063 Base-Backbone interact. energy: -0.177 local terms energy: -69.562845 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -18.773 flat angles C4'-P-C4' energy: -19.311 flat angles P-C4'-P energy: -4.889 tors. eta vs tors. theta energy: -6.338 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: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -109.892458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.892458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.892458 (E_RNA) where: Base-Base interactions energy: -35.064 where: short stacking energy: -30.756 Base-Backbone interact. energy: -0.434 local terms energy: -74.394954 where: bonds (distance) C4'-P energy: -19.704 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -13.300 flat angles P-C4'-P energy: -15.341 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: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -390.531876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.531876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.531876 (E_RNA) where: Base-Base interactions energy: -269.664 where: short stacking energy: -125.040 Base-Backbone interact. energy: -0.216 local terms energy: -120.651754 where: bonds (distance) C4'-P energy: -17.890 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -35.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -381.017586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.017586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.017586 (E_RNA) where: Base-Base interactions energy: -258.541 where: short stacking energy: -112.404 Base-Backbone interact. energy: -0.469 local terms energy: -122.007228 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -16.482 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: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -370.472753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.472753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.472753 (E_RNA) where: Base-Base interactions energy: -250.743 where: short stacking energy: -107.872 Base-Backbone interact. energy: -0.000 local terms energy: -119.729711 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -15.555 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -363.005448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.005448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.005448 (E_RNA) where: Base-Base interactions energy: -253.088 where: short stacking energy: -109.555 Base-Backbone interact. energy: -0.342 local terms energy: -109.575201 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -32.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -360.325302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.325302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.325302 (E_RNA) where: Base-Base interactions energy: -243.805 where: short stacking energy: -104.870 Base-Backbone interact. energy: -0.425 local terms energy: -116.095317 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -321.228438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.228438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.228438 (E_RNA) where: Base-Base interactions energy: -218.239 where: short stacking energy: -78.059 Base-Backbone interact. energy: -0.045 local terms energy: -102.944211 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -24.119 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: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -333.196425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.196425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.196425 (E_RNA) where: Base-Base interactions energy: -224.848 where: short stacking energy: -97.417 Base-Backbone interact. energy: -0.217 local terms energy: -108.131739 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -27.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -115.989287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.989287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.989287 (E_RNA) where: Base-Base interactions energy: -46.607 where: short stacking energy: -32.758 Base-Backbone interact. energy: -0.165 local terms energy: -69.216853 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -20.991 flat angles C4'-P-C4' energy: -21.173 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: 3.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -120.797158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.797158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.797158 (E_RNA) where: Base-Base interactions energy: -42.027 where: short stacking energy: -42.027 Base-Backbone interact. energy: -0.202 local terms energy: -78.567957 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -18.565 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -10.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -106.109128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.109128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.109128 (E_RNA) where: Base-Base interactions energy: -43.405 where: short stacking energy: -35.925 Base-Backbone interact. energy: -0.381 local terms energy: -62.323183 where: bonds (distance) C4'-P energy: -9.015 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -20.335 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -0.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -393.626062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.626062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.626062 (E_RNA) where: Base-Base interactions energy: -268.167 where: short stacking energy: -119.931 Base-Backbone interact. energy: -0.495 local terms energy: -124.963817 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -19.070 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: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -388.535036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.535036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.535036 (E_RNA) where: Base-Base interactions energy: -269.155 where: short stacking energy: -123.483 Base-Backbone interact. energy: -0.006 local terms energy: -119.373374 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -367.330291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.330291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.330291 (E_RNA) where: Base-Base interactions energy: -244.775 where: short stacking energy: -110.171 Base-Backbone interact. energy: -0.592 local terms energy: -121.963834 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -15.950 tors. eta vs tors. theta energy: -32.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -377.777186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.777186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.777186 (E_RNA) where: Base-Base interactions energy: -259.513 where: short stacking energy: -121.456 Base-Backbone interact. energy: -0.462 local terms energy: -117.802756 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -370.707704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.707704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.707704 (E_RNA) where: Base-Base interactions energy: -248.956 where: short stacking energy: -105.606 Base-Backbone interact. energy: -0.547 local terms energy: -121.204826 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -38.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -334.385318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.385318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.385318 (E_RNA) where: Base-Base interactions energy: -231.125 where: short stacking energy: -100.775 Base-Backbone interact. energy: -0.101 local terms energy: -103.160107 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -15.116 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -30.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -308.636250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.636250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.636250 (E_RNA) where: Base-Base interactions energy: -212.551 where: short stacking energy: -85.153 Base-Backbone interact. energy: -0.214 local terms energy: -95.871477 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -20.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -149.793638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.793638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.793638 (E_RNA) where: Base-Base interactions energy: -84.844 where: short stacking energy: -57.947 Base-Backbone interact. energy: -0.858 local terms energy: -64.090876 where: bonds (distance) C4'-P energy: -15.667 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -5.053 tors. eta vs tors. theta energy: -6.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -116.096268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.096268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.096268 (E_RNA) where: Base-Base interactions energy: -51.715 where: short stacking energy: -29.134 Base-Backbone interact. energy: -0.586 local terms energy: -63.794608 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -18.188 flat angles C4'-P-C4' energy: -15.608 flat angles P-C4'-P energy: -8.730 tors. eta vs tors. theta energy: 1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -124.179236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.179236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.179236 (E_RNA) where: Base-Base interactions energy: -56.755 where: short stacking energy: -30.747 Base-Backbone interact. energy: -0.547 local terms energy: -66.877237 where: bonds (distance) C4'-P energy: -15.669 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -10.992 flat angles P-C4'-P energy: -15.264 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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -397.645902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.645902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.645902 (E_RNA) where: Base-Base interactions energy: -271.206 where: short stacking energy: -122.346 Base-Backbone interact. energy: -0.041 local terms energy: -126.398610 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -378.017719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.017719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.017719 (E_RNA) where: Base-Base interactions energy: -263.573 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.006 local terms energy: -114.438663 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -18.476 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -13.081 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -371.588141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.588141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.588141 (E_RNA) where: Base-Base interactions energy: -258.200 where: short stacking energy: -108.606 Base-Backbone interact. energy: -0.549 local terms energy: -112.838884 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -22.646 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -28.486 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: 2 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -368.043968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.043968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.043968 (E_RNA) where: Base-Base interactions energy: -246.005 where: short stacking energy: -116.179 Base-Backbone interact. energy: -0.001 local terms energy: -122.038312 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -371.480104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.480104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.480104 (E_RNA) where: Base-Base interactions energy: -253.487 where: short stacking energy: -114.740 Base-Backbone interact. energy: -0.004 local terms energy: -117.988450 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -22.030 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -35.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -356.229429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.229429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.229429 (E_RNA) where: Base-Base interactions energy: -241.165 where: short stacking energy: -108.925 Base-Backbone interact. energy: 0.523 local terms energy: -115.586553 where: bonds (distance) C4'-P energy: -16.744 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -33.496 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: 7, replica: 6 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -313.082829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.082829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.082829 (E_RNA) where: Base-Base interactions energy: -214.059 where: short stacking energy: -96.285 Base-Backbone interact. energy: -0.307 local terms energy: -98.717607 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -24.552 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -28.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -146.430518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.430518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.430518 (E_RNA) where: Base-Base interactions energy: -86.295 where: short stacking energy: -53.879 Base-Backbone interact. energy: -0.291 local terms energy: -59.845263 where: bonds (distance) C4'-P energy: -8.800 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: 0.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -113.661693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.661693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.661693 (E_RNA) where: Base-Base interactions energy: -37.568 where: short stacking energy: -35.429 Base-Backbone interact. energy: 1.197 local terms energy: -77.291067 where: bonds (distance) C4'-P energy: -11.039 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -16.702 tors. eta vs tors. theta energy: -9.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -129.086722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.086722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.086722 (E_RNA) where: Base-Base interactions energy: -57.779 where: short stacking energy: -53.691 Base-Backbone interact. energy: -0.352 local terms energy: -70.955190 where: bonds (distance) C4'-P energy: -18.259 bonds (distance) P-C4' energy: -12.115 flat angles C4'-P-C4' energy: -16.949 flat angles P-C4'-P energy: -12.722 tors. eta vs tors. theta energy: -10.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -388.750573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.750573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.750573 (E_RNA) where: Base-Base interactions energy: -263.309 where: short stacking energy: -127.537 Base-Backbone interact. energy: -0.216 local terms energy: -125.225163 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -19.062 tors. eta vs tors. theta energy: -35.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -377.076010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.076010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.076010 (E_RNA) where: Base-Base interactions energy: -254.862 where: short stacking energy: -112.563 Base-Backbone interact. energy: -0.228 local terms energy: -121.986040 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -381.172570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.172570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.172570 (E_RNA) where: Base-Base interactions energy: -259.521 where: short stacking energy: -123.224 Base-Backbone interact. energy: -0.261 local terms energy: -121.390757 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -378.070240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.070240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.070240 (E_RNA) where: Base-Base interactions energy: -243.311 where: short stacking energy: -111.148 Base-Backbone interact. energy: -0.281 local terms energy: -134.478023 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -28.506 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -363.657903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.657903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.657903 (E_RNA) where: Base-Base interactions energy: -254.720 where: short stacking energy: -109.035 Base-Backbone interact. energy: -0.271 local terms energy: -108.666332 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -17.995 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -362.174863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.174863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.174863 (E_RNA) where: Base-Base interactions energy: -251.049 where: short stacking energy: -112.651 Base-Backbone interact. energy: -0.247 local terms energy: -110.879703 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -17.916 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: 7, replica: 6 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -325.366020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.366020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.366020 (E_RNA) where: Base-Base interactions energy: -219.836 where: short stacking energy: -94.039 Base-Backbone interact. energy: -1.164 local terms energy: -104.366009 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -22.992 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: 8, replica: 10 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -129.597488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.597488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.597488 (E_RNA) where: Base-Base interactions energy: -61.191 where: short stacking energy: -49.252 Base-Backbone interact. energy: -0.893 local terms energy: -67.513618 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -18.272 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -116.602181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.602181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.602181 (E_RNA) where: Base-Base interactions energy: -49.800 where: short stacking energy: -40.786 Base-Backbone interact. energy: -0.065 local terms energy: -66.737163 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: 1.368 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: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -111.508543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.508543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.508543 (E_RNA) where: Base-Base interactions energy: -41.054 where: short stacking energy: -35.739 Base-Backbone interact. energy: -0.245 local terms energy: -70.210141 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: 5.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -390.808615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.808615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.808615 (E_RNA) where: Base-Base interactions energy: -258.738 where: short stacking energy: -120.499 Base-Backbone interact. energy: -0.038 local terms energy: -132.032266 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -381.367055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.367055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.367055 (E_RNA) where: Base-Base interactions energy: -259.627 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.000 local terms energy: -121.739787 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -25.341 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -33.131 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: 7 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -376.872418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.872418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.872418 (E_RNA) where: Base-Base interactions energy: -262.314 where: short stacking energy: -113.700 Base-Backbone interact. energy: -0.589 local terms energy: -113.969939 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -352.947682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.947682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.947682 (E_RNA) where: Base-Base interactions energy: -249.415 where: short stacking energy: -111.459 Base-Backbone interact. energy: -0.001 local terms energy: -103.531306 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -16.701 flat angles C4'-P-C4' energy: -23.647 flat angles P-C4'-P energy: -11.933 tors. eta vs tors. theta energy: -34.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -367.130675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.130675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.130675 (E_RNA) where: Base-Base interactions energy: -258.241 where: short stacking energy: -116.218 Base-Backbone interact. energy: -0.370 local terms energy: -108.519129 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -355.791680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.791680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.791680 (E_RNA) where: Base-Base interactions energy: -243.455 where: short stacking energy: -102.067 Base-Backbone interact. energy: -0.260 local terms energy: -112.076969 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -26.956 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -300.784783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.784783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.784783 (E_RNA) where: Base-Base interactions energy: -209.864 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.459 local terms energy: -90.462711 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -6.204 tors. eta vs tors. theta energy: -24.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -125.560033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.560033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.560033 (E_RNA) where: Base-Base interactions energy: -47.167 where: short stacking energy: -39.541 Base-Backbone interact. energy: -0.209 local terms energy: -78.184408 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -11.455 tors. eta vs tors. theta energy: -1.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -109.273063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.273063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.273063 (E_RNA) where: Base-Base interactions energy: -47.837 where: short stacking energy: -39.769 Base-Backbone interact. energy: 1.099 local terms energy: -62.534978 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -15.458 flat angles C4'-P-C4' energy: -14.201 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -2.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -123.113280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.113280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.113280 (E_RNA) where: Base-Base interactions energy: -47.017 where: short stacking energy: -39.192 Base-Backbone interact. energy: 0.754 local terms energy: -76.850567 where: bonds (distance) C4'-P energy: -15.648 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -1.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -397.106783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.106783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.106783 (E_RNA) where: Base-Base interactions energy: -271.160 where: short stacking energy: -122.555 Base-Backbone interact. energy: -0.149 local terms energy: -125.797472 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -24.009 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -389.933312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.933312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.933312 (E_RNA) where: Base-Base interactions energy: -270.277 where: short stacking energy: -127.125 Base-Backbone interact. energy: -0.134 local terms energy: -119.522834 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -15.844 tors. eta vs tors. theta energy: -32.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -379.156421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.156421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.156421 (E_RNA) where: Base-Base interactions energy: -257.162 where: short stacking energy: -108.750 Base-Backbone interact. energy: 1.054 local terms energy: -123.048830 where: bonds (distance) C4'-P energy: -21.282 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -380.046627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.046627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.046627 (E_RNA) where: Base-Base interactions energy: -263.044 where: short stacking energy: -126.152 Base-Backbone interact. energy: 2.184 local terms energy: -119.186626 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.190 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: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -358.782107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.782107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.782107 (E_RNA) where: Base-Base interactions energy: -246.507 where: short stacking energy: -107.249 Base-Backbone interact. energy: -0.031 local terms energy: -112.244421 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -35.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -361.837640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.837640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.837640 (E_RNA) where: Base-Base interactions energy: -250.106 where: short stacking energy: -106.993 Base-Backbone interact. energy: -0.001 local terms energy: -111.730734 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -15.321 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: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -318.820558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.820558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.820558 (E_RNA) where: Base-Base interactions energy: -232.621 where: short stacking energy: -98.581 Base-Backbone interact. energy: 1.527 local terms energy: -87.727007 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -12.891 flat angles P-C4'-P energy: -9.107 tors. eta vs tors. theta energy: -27.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -127.081579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.081579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.081579 (E_RNA) where: Base-Base interactions energy: -56.216 where: short stacking energy: -42.447 Base-Backbone interact. energy: -1.277 local terms energy: -69.588280 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -14.349 flat angles C4'-P-C4' energy: -18.426 flat angles P-C4'-P energy: -13.518 tors. eta vs tors. theta energy: -1.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -113.270351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.270351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.270351 (E_RNA) where: Base-Base interactions energy: -41.020 where: short stacking energy: -39.877 Base-Backbone interact. energy: -0.197 local terms energy: -72.053449 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -15.430 flat angles C4'-P-C4' energy: -16.587 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -104.076520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.076520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.076520 (E_RNA) where: Base-Base interactions energy: -31.575 where: short stacking energy: -24.208 Base-Backbone interact. energy: 0.741 local terms energy: -73.242358 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -17.581 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -4.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -390.947790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.947790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.947790 (E_RNA) where: Base-Base interactions energy: -263.694 where: short stacking energy: -120.829 Base-Backbone interact. energy: -0.017 local terms energy: -127.236928 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -386.194035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.194035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.194035 (E_RNA) where: Base-Base interactions energy: -260.231 where: short stacking energy: -125.397 Base-Backbone interact. energy: -0.001 local terms energy: -125.962093 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -38.560 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: 3, replica: 8 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -377.477448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.477448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.477448 (E_RNA) where: Base-Base interactions energy: -252.762 where: short stacking energy: -112.314 Base-Backbone interact. energy: -0.009 local terms energy: -124.705911 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -23.875 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -16.829 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: 1 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -354.787232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.787232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.787232 (E_RNA) where: Base-Base interactions energy: -249.621 where: short stacking energy: -105.129 Base-Backbone interact. energy: -0.022 local terms energy: -105.143704 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -20.879 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: -31.268 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -357.253484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.253484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.253484 (E_RNA) where: Base-Base interactions energy: -249.733 where: short stacking energy: -106.573 Base-Backbone interact. energy: -0.693 local terms energy: -106.827702 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -33.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -349.230004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.230004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.230004 (E_RNA) where: Base-Base interactions energy: -232.774 where: short stacking energy: -103.981 Base-Backbone interact. energy: -0.285 local terms energy: -116.170638 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -34.030 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: 7, replica: 6 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -309.140463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.140463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.140463 (E_RNA) where: Base-Base interactions energy: -199.402 where: short stacking energy: -94.221 Base-Backbone interact. energy: -0.591 local terms energy: -109.146919 where: bonds (distance) C4'-P energy: -18.979 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -28.133 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: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -122.405024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.405024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.405024 (E_RNA) where: Base-Base interactions energy: -49.503 where: short stacking energy: -39.428 Base-Backbone interact. energy: -1.524 local terms energy: -71.377584 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -14.518 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -1.807 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: 5 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -116.511168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.511168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.511168 (E_RNA) where: Base-Base interactions energy: -46.461 where: short stacking energy: -26.665 Base-Backbone interact. energy: -0.495 local terms energy: -69.554775 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -8.844 tors. eta vs tors. theta energy: 2.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -106.011928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.011928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.011928 (E_RNA) where: Base-Base interactions energy: -35.055 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.512 local terms energy: -70.445222 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -14.484 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -9.874 tors. eta vs tors. theta energy: 1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -392.535777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.535777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.535777 (E_RNA) where: Base-Base interactions energy: -265.092 where: short stacking energy: -123.315 Base-Backbone interact. energy: -0.002 local terms energy: -127.441648 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -389.863436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.863436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.863436 (E_RNA) where: Base-Base interactions energy: -273.281 where: short stacking energy: -115.475 Base-Backbone interact. energy: -0.026 local terms energy: -116.556185 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -34.091 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: 3, replica: 8 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -377.675788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.675788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.675788 (E_RNA) where: Base-Base interactions energy: -256.943 where: short stacking energy: -115.134 Base-Backbone interact. energy: 0.190 local terms energy: -120.922282 where: bonds (distance) C4'-P energy: -16.672 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -37.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -363.780862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.780862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.780862 (E_RNA) where: Base-Base interactions energy: -247.280 where: short stacking energy: -112.372 Base-Backbone interact. energy: 0.622 local terms energy: -117.122580 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -31.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -360.137006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.137006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.137006 (E_RNA) where: Base-Base interactions energy: -242.621 where: short stacking energy: -116.363 Base-Backbone interact. energy: -0.002 local terms energy: -117.513807 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -353.183654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.183654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.183654 (E_RNA) where: Base-Base interactions energy: -238.106 where: short stacking energy: -110.438 Base-Backbone interact. energy: -0.251 local terms energy: -114.826891 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -326.752524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.752524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.752524 (E_RNA) where: Base-Base interactions energy: -221.021 where: short stacking energy: -83.051 Base-Backbone interact. energy: -0.292 local terms energy: -105.438816 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -20.837 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -28.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -123.152468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.152468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.152468 (E_RNA) where: Base-Base interactions energy: -36.475 where: short stacking energy: -29.241 Base-Backbone interact. energy: -1.373 local terms energy: -85.304254 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -8.492 tors. eta vs tors. theta energy: -6.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -113.954956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.954956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.954956 (E_RNA) where: Base-Base interactions energy: -47.217 where: short stacking energy: -34.925 Base-Backbone interact. energy: 1.072 local terms energy: -67.809744 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -19.434 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: 4.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -112.092719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.092719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.092719 (E_RNA) where: Base-Base interactions energy: -49.657 where: short stacking energy: -34.978 Base-Backbone interact. energy: -0.188 local terms energy: -62.247369 where: bonds (distance) C4'-P energy: -16.902 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -16.314 flat angles P-C4'-P energy: -13.701 tors. eta vs tors. theta energy: 3.694 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: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -385.811710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.811710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.811710 (E_RNA) where: Base-Base interactions energy: -261.832 where: short stacking energy: -117.775 Base-Backbone interact. energy: -0.831 local terms energy: -123.149538 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -25.218 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -34.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -384.544395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.544395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.544395 (E_RNA) where: Base-Base interactions energy: -257.912 where: short stacking energy: -115.881 Base-Backbone interact. energy: -0.496 local terms energy: -126.137174 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -373.841172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.841172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.841172 (E_RNA) where: Base-Base interactions energy: -254.645 where: short stacking energy: -116.400 Base-Backbone interact. energy: -0.040 local terms energy: -119.155967 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -354.768452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.768452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.768452 (E_RNA) where: Base-Base interactions energy: -239.848 where: short stacking energy: -108.816 Base-Backbone interact. energy: -0.919 local terms energy: -114.001577 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -358.692879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.692879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.692879 (E_RNA) where: Base-Base interactions energy: -247.177 where: short stacking energy: -109.946 Base-Backbone interact. energy: -0.005 local terms energy: -111.510403 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -15.437 flat angles C4'-P-C4' energy: -20.843 flat angles P-C4'-P energy: -18.081 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: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -350.335597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.335597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.335597 (E_RNA) where: Base-Base interactions energy: -231.036 where: short stacking energy: -108.055 Base-Backbone interact. energy: -0.490 local terms energy: -118.809331 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -18.752 tors. eta vs tors. theta energy: -33.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -297.857443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.857443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.857443 (E_RNA) where: Base-Base interactions energy: -202.577 where: short stacking energy: -83.228 Base-Backbone interact. energy: -0.386 local terms energy: -94.893920 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -19.014 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -21.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -127.553168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.553168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.553168 (E_RNA) where: Base-Base interactions energy: -51.310 where: short stacking energy: -49.849 Base-Backbone interact. energy: -0.102 local terms energy: -76.141308 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -15.440 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -121.834843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.834843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.834843 (E_RNA) where: Base-Base interactions energy: -50.403 where: short stacking energy: -47.350 Base-Backbone interact. energy: 0.367 local terms energy: -71.799377 where: bonds (distance) C4'-P energy: -16.600 bonds (distance) P-C4' energy: -19.326 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -11.361 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: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -102.670811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.670811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.670811 (E_RNA) where: Base-Base interactions energy: -35.675 where: short stacking energy: -32.779 Base-Backbone interact. energy: -0.446 local terms energy: -66.550057 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -18.452 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -15.471 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: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -398.175477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.175477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.175477 (E_RNA) where: Base-Base interactions energy: -267.354 where: short stacking energy: -116.935 Base-Backbone interact. energy: 0.055 local terms energy: -130.876546 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -37.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -387.286676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.286676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.286676 (E_RNA) where: Base-Base interactions energy: -269.873 where: short stacking energy: -118.749 Base-Backbone interact. energy: -0.026 local terms energy: -117.387538 where: bonds (distance) C4'-P energy: -15.510 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -39.700 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: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -381.339208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.339208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.339208 (E_RNA) where: Base-Base interactions energy: -255.484 where: short stacking energy: -113.152 Base-Backbone interact. energy: -0.000 local terms energy: -125.854751 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -16.546 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: 431 Temperature: 1.050000 Total energy: -364.846784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.846784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.846784 (E_RNA) where: Base-Base interactions energy: -251.143 where: short stacking energy: -109.879 Base-Backbone interact. energy: -0.335 local terms energy: -113.369000 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -20.936 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -343.873321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.873321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.873321 (E_RNA) where: Base-Base interactions energy: -240.084 where: short stacking energy: -103.037 Base-Backbone interact. energy: -0.251 local terms energy: -103.537579 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -23.322 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -28.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -351.787196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.787196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.787196 (E_RNA) where: Base-Base interactions energy: -245.168 where: short stacking energy: -99.719 Base-Backbone interact. energy: -0.040 local terms energy: -106.579608 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -19.421 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -28.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -301.197525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.197525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.197525 (E_RNA) where: Base-Base interactions energy: -212.278 where: short stacking energy: -93.284 Base-Backbone interact. energy: -1.061 local terms energy: -87.859127 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -14.175 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -9.781 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -128.437608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.437608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.437608 (E_RNA) where: Base-Base interactions energy: -50.765 where: short stacking energy: -50.765 Base-Backbone interact. energy: -0.615 local terms energy: -77.056872 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -19.570 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -7.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -132.596222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.596222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.596222 (E_RNA) where: Base-Base interactions energy: -65.083 where: short stacking energy: -36.635 Base-Backbone interact. energy: -0.089 local terms energy: -67.424826 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: 3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -110.617757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.617757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.617757 (E_RNA) where: Base-Base interactions energy: -37.099 where: short stacking energy: -37.089 Base-Backbone interact. energy: -0.299 local terms energy: -73.219980 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -2.350 tors. eta vs tors. theta energy: -4.620 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: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -392.317837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.317837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.317837 (E_RNA) where: Base-Base interactions energy: -263.892 where: short stacking energy: -127.122 Base-Backbone interact. energy: -0.045 local terms energy: -128.380995 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -38.309 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: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -380.088227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.088227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.088227 (E_RNA) where: Base-Base interactions energy: -253.532 where: short stacking energy: -116.174 Base-Backbone interact. energy: -0.405 local terms energy: -126.151541 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -368.836160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.836160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.836160 (E_RNA) where: Base-Base interactions energy: -249.605 where: short stacking energy: -108.217 Base-Backbone interact. energy: -0.152 local terms energy: -119.078796 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -36.722 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: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -367.552123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.552123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.552123 (E_RNA) where: Base-Base interactions energy: -254.518 where: short stacking energy: -110.624 Base-Backbone interact. energy: -0.144 local terms energy: -112.890058 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -359.302789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.302789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.302789 (E_RNA) where: Base-Base interactions energy: -238.844 where: short stacking energy: -111.776 Base-Backbone interact. energy: -0.063 local terms energy: -120.395533 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -30.383 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: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -339.942087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.942087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.942087 (E_RNA) where: Base-Base interactions energy: -232.003 where: short stacking energy: -109.098 Base-Backbone interact. energy: -0.353 local terms energy: -107.586133 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: -29.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -304.279536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.279536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.279536 (E_RNA) where: Base-Base interactions energy: -206.633 where: short stacking energy: -83.400 Base-Backbone interact. energy: -0.185 local terms energy: -97.461912 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -17.512 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -142.605853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.605853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.605853 (E_RNA) where: Base-Base interactions energy: -49.923 where: short stacking energy: -40.505 Base-Backbone interact. energy: -2.061 local terms energy: -90.621762 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -13.516 tors. eta vs tors. theta energy: -10.404 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: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -117.050608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.050608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.050608 (E_RNA) where: Base-Base interactions energy: -47.894 where: short stacking energy: -46.367 Base-Backbone interact. energy: -0.756 local terms energy: -68.401247 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -18.467 flat angles C4'-P-C4' energy: -19.041 flat angles P-C4'-P energy: -4.885 tors. eta vs tors. theta energy: -4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -106.790968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.790968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.790968 (E_RNA) where: Base-Base interactions energy: -45.397 where: short stacking energy: -39.024 Base-Backbone interact. energy: -1.496 local terms energy: -59.897980 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -17.580 flat angles C4'-P-C4' energy: -8.745 flat angles P-C4'-P energy: -6.788 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -397.091529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.091529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.091529 (E_RNA) where: Base-Base interactions energy: -266.590 where: short stacking energy: -121.540 Base-Backbone interact. energy: -0.036 local terms energy: -130.465423 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -38.950 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: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -386.490622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.490622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.490622 (E_RNA) where: Base-Base interactions energy: -261.389 where: short stacking energy: -121.333 Base-Backbone interact. energy: -0.041 local terms energy: -125.060489 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -37.610 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: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -384.555386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.555386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.555386 (E_RNA) where: Base-Base interactions energy: -263.102 where: short stacking energy: -125.538 Base-Backbone interact. energy: -1.600 local terms energy: -119.852914 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -371.168842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.168842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.168842 (E_RNA) where: Base-Base interactions energy: -251.052 where: short stacking energy: -113.128 Base-Backbone interact. energy: -0.002 local terms energy: -120.114917 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -24.146 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -15.790 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: 5, replica: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -375.736491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.736491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.736491 (E_RNA) where: Base-Base interactions energy: -254.510 where: short stacking energy: -109.506 Base-Backbone interact. energy: -0.693 local terms energy: -120.534208 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -15.695 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: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -310.763781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.763781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.763781 (E_RNA) where: Base-Base interactions energy: -195.207 where: short stacking energy: -81.650 Base-Backbone interact. energy: 0.234 local terms energy: -115.791219 where: bonds (distance) C4'-P energy: -23.882 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -21.946 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: 3 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -321.313065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.313065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.313065 (E_RNA) where: Base-Base interactions energy: -224.901 where: short stacking energy: -95.074 Base-Backbone interact. energy: -0.094 local terms energy: -96.317958 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -13.285 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -26.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -119.842640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.842640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.842640 (E_RNA) where: Base-Base interactions energy: -40.121 where: short stacking energy: -38.518 Base-Backbone interact. energy: 2.362 local terms energy: -82.083772 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -18.925 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -3.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -125.124778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.124778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.124778 (E_RNA) where: Base-Base interactions energy: -54.491 where: short stacking energy: -50.024 Base-Backbone interact. energy: -0.271 local terms energy: -70.362588 where: bonds (distance) C4'-P energy: -11.777 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -9.282 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: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -105.264158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.264158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.264158 (E_RNA) where: Base-Base interactions energy: -37.643 where: short stacking energy: -33.115 Base-Backbone interact. energy: -0.651 local terms energy: -66.969739 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -17.836 flat angles P-C4'-P energy: -8.758 tors. eta vs tors. theta energy: -1.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -390.352491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.352491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.352491 (E_RNA) where: Base-Base interactions energy: -263.752 where: short stacking energy: -117.582 Base-Backbone interact. energy: -0.035 local terms energy: -126.566120 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -35.718 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: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -375.886153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.886153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.886153 (E_RNA) where: Base-Base interactions energy: -257.717 where: short stacking energy: -114.578 Base-Backbone interact. energy: -0.214 local terms energy: -117.955396 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -376.149845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.149845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.149845 (E_RNA) where: Base-Base interactions energy: -263.113 where: short stacking energy: -119.103 Base-Backbone interact. energy: 0.638 local terms energy: -113.675272 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -31.466 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: 4, replica: 2 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -358.117722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.117722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.117722 (E_RNA) where: Base-Base interactions energy: -245.084 where: short stacking energy: -114.009 Base-Backbone interact. energy: -0.044 local terms energy: -112.989677 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -15.174 flat angles C4'-P-C4' energy: -24.208 flat angles P-C4'-P energy: -20.382 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: 5, replica: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -367.999096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.999096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.999096 (E_RNA) where: Base-Base interactions energy: -252.308 where: short stacking energy: -116.374 Base-Backbone interact. energy: -0.316 local terms energy: -115.375891 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -20.334 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: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -315.314197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.314197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.314197 (E_RNA) where: Base-Base interactions energy: -216.516 where: short stacking energy: -92.095 Base-Backbone interact. energy: -0.362 local terms energy: -98.435762 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -17.169 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -294.618010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.618010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.618010 (E_RNA) where: Base-Base interactions energy: -197.658 where: short stacking energy: -84.122 Base-Backbone interact. energy: -0.393 local terms energy: -96.566876 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -21.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -122.538801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.538801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.538801 (E_RNA) where: Base-Base interactions energy: -51.864 where: short stacking energy: -51.964 Base-Backbone interact. energy: -0.099 local terms energy: -70.575965 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -1.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -108.852719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.852719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.852719 (E_RNA) where: Base-Base interactions energy: -42.364 where: short stacking energy: -34.005 Base-Backbone interact. energy: -0.292 local terms energy: -66.196985 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -16.304 flat angles P-C4'-P energy: -12.298 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: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -115.981930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.981930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.981930 (E_RNA) where: Base-Base interactions energy: -66.283 where: short stacking energy: -41.912 Base-Backbone interact. energy: -1.717 local terms energy: -47.982190 where: bonds (distance) C4'-P energy: -9.389 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -10.625 flat angles P-C4'-P energy: -10.091 tors. eta vs tors. theta energy: 0.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -391.200962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.200962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.200962 (E_RNA) where: Base-Base interactions energy: -275.669 where: short stacking energy: -126.640 Base-Backbone interact. energy: -2.339 local terms energy: -113.192599 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -16.815 tors. eta vs tors. theta energy: -37.516 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: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -389.737028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.737028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.737028 (E_RNA) where: Base-Base interactions energy: -267.739 where: short stacking energy: -128.987 Base-Backbone interact. energy: -0.003 local terms energy: -121.995070 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -20.281 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -37.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -368.058702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.058702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.058702 (E_RNA) where: Base-Base interactions energy: -250.051 where: short stacking energy: -103.735 Base-Backbone interact. energy: -1.110 local terms energy: -116.898272 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -379.639379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.639379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.639379 (E_RNA) where: Base-Base interactions energy: -257.781 where: short stacking energy: -118.198 Base-Backbone interact. energy: -0.534 local terms energy: -121.324976 where: bonds (distance) C4'-P energy: -19.913 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -35.850 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: 2 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -364.004022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.004022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.004022 (E_RNA) where: Base-Base interactions energy: -246.604 where: short stacking energy: -106.829 Base-Backbone interact. energy: -0.094 local terms energy: -117.305778 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -35.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -328.403055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.403055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.403055 (E_RNA) where: Base-Base interactions energy: -226.420 where: short stacking energy: -99.221 Base-Backbone interact. energy: -0.127 local terms energy: -101.856119 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -18.615 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -11.333 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -302.267298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.267298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.267298 (E_RNA) where: Base-Base interactions energy: -203.497 where: short stacking energy: -93.345 Base-Backbone interact. energy: -0.023 local terms energy: -98.747683 where: bonds (distance) C4'-P energy: -16.078 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -28.717 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: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -148.743183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.743183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.743183 (E_RNA) where: Base-Base interactions energy: -69.097 where: short stacking energy: -44.866 Base-Backbone interact. energy: -0.601 local terms energy: -79.044470 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -15.462 flat angles P-C4'-P energy: -9.247 tors. eta vs tors. theta energy: -10.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -114.905470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.905470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.905470 (E_RNA) where: Base-Base interactions energy: -41.567 where: short stacking energy: -29.605 Base-Backbone interact. energy: -0.264 local terms energy: -73.074401 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -18.526 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: -0.659 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: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -103.114882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.114882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.114882 (E_RNA) where: Base-Base interactions energy: -32.374 where: short stacking energy: -28.890 Base-Backbone interact. energy: -0.527 local terms energy: -70.214065 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -19.290 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -395.118992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.118992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.118992 (E_RNA) where: Base-Base interactions energy: -259.093 where: short stacking energy: -117.743 Base-Backbone interact. energy: -1.356 local terms energy: -134.669652 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -39.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -397.738456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.738456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.738456 (E_RNA) where: Base-Base interactions energy: -270.335 where: short stacking energy: -121.705 Base-Backbone interact. energy: -0.025 local terms energy: -127.377889 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -20.934 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -37.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -385.681589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.681589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.681589 (E_RNA) where: Base-Base interactions energy: -265.890 where: short stacking energy: -121.608 Base-Backbone interact. energy: -2.990 local terms energy: -116.801729 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -384.582935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.582935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.582935 (E_RNA) where: Base-Base interactions energy: -261.322 where: short stacking energy: -116.574 Base-Backbone interact. energy: -0.870 local terms energy: -122.390373 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -20.445 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -359.577702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.577702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.577702 (E_RNA) where: Base-Base interactions energy: -242.338 where: short stacking energy: -104.793 Base-Backbone interact. energy: -0.158 local terms energy: -117.081839 where: bonds (distance) C4'-P energy: -17.922 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -31.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -326.710902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.710902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.710902 (E_RNA) where: Base-Base interactions energy: -223.520 where: short stacking energy: -88.371 Base-Backbone interact. energy: -0.520 local terms energy: -102.671308 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -27.636 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: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -308.514098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.514098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.514098 (E_RNA) where: Base-Base interactions energy: -203.205 where: short stacking energy: -91.936 Base-Backbone interact. energy: -0.139 local terms energy: -105.170037 where: bonds (distance) C4'-P energy: -23.300 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -11.420 tors. eta vs tors. theta energy: -27.903 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: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -148.918336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.918336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.918336 (E_RNA) where: Base-Base interactions energy: -70.582 where: short stacking energy: -38.576 Base-Backbone interact. energy: -0.996 local terms energy: -77.340315 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -107.564506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.564506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.564506 (E_RNA) where: Base-Base interactions energy: -36.082 where: short stacking energy: -29.217 Base-Backbone interact. energy: -1.670 local terms energy: -69.812623 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -8.090 tors. eta vs tors. theta energy: 3.439 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: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -108.971513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.971513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.971513 (E_RNA) where: Base-Base interactions energy: -34.179 where: short stacking energy: -35.679 Base-Backbone interact. energy: -0.124 local terms energy: -74.668427 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: 0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -394.070101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.070101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.070101 (E_RNA) where: Base-Base interactions energy: -270.775 where: short stacking energy: -116.943 Base-Backbone interact. energy: -0.030 local terms energy: -123.264304 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -36.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -378.794317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.794317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.794317 (E_RNA) where: Base-Base interactions energy: -260.210 where: short stacking energy: -115.250 Base-Backbone interact. energy: -0.101 local terms energy: -118.483559 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -19.395 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: 3, replica: 1 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -364.849054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.849054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.849054 (E_RNA) where: Base-Base interactions energy: -237.887 where: short stacking energy: -102.275 Base-Backbone interact. energy: -0.068 local terms energy: -126.893487 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -30.835 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: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -364.730504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.730504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.730504 (E_RNA) where: Base-Base interactions energy: -254.024 where: short stacking energy: -104.657 Base-Backbone interact. energy: -0.766 local terms energy: -109.940612 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -32.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -365.060459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.060459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.060459 (E_RNA) where: Base-Base interactions energy: -247.603 where: short stacking energy: -111.523 Base-Backbone interact. energy: -0.048 local terms energy: -117.409501 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -364.867237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.867237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.867237 (E_RNA) where: Base-Base interactions energy: -244.381 where: short stacking energy: -116.953 Base-Backbone interact. energy: -0.082 local terms energy: -120.404217 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -25.576 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -316.293099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.293099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.293099 (E_RNA) where: Base-Base interactions energy: -210.807 where: short stacking energy: -84.313 Base-Backbone interact. energy: -0.117 local terms energy: -105.369832 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -14.582 tors. eta vs tors. theta energy: -28.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -151.230762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.230762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.230762 (E_RNA) where: Base-Base interactions energy: -82.077 where: short stacking energy: -70.267 Base-Backbone interact. energy: -0.133 local terms energy: -69.021204 where: bonds (distance) C4'-P energy: -13.854 bonds (distance) P-C4' energy: -14.357 flat angles C4'-P-C4' energy: -9.992 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -16.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -120.235765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.235765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.235765 (E_RNA) where: Base-Base interactions energy: -46.802 where: short stacking energy: -37.658 Base-Backbone interact. energy: 0.601 local terms energy: -74.034008 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -6.378 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: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -102.942227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.942227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.942227 (E_RNA) where: Base-Base interactions energy: -29.910 where: short stacking energy: -23.356 Base-Backbone interact. energy: -1.590 local terms energy: -71.442368 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -9.468 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: 1, replica: 8 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -391.814926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.814926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.814926 (E_RNA) where: Base-Base interactions energy: -265.419 where: short stacking energy: -121.958 Base-Backbone interact. energy: -1.303 local terms energy: -125.093052 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -399.354947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.354947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.354947 (E_RNA) where: Base-Base interactions energy: -274.644 where: short stacking energy: -127.095 Base-Backbone interact. energy: -0.150 local terms energy: -124.561256 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -371.716858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.716858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.716858 (E_RNA) where: Base-Base interactions energy: -252.742 where: short stacking energy: -109.774 Base-Backbone interact. energy: -0.406 local terms energy: -118.568257 where: bonds (distance) C4'-P energy: -23.929 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -31.780 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: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -370.609610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.609610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.609610 (E_RNA) where: Base-Base interactions energy: -251.984 where: short stacking energy: -110.843 Base-Backbone interact. energy: -0.604 local terms energy: -118.021636 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -369.105095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.105095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.105095 (E_RNA) where: Base-Base interactions energy: -251.731 where: short stacking energy: -121.382 Base-Backbone interact. energy: -0.379 local terms energy: -116.994833 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -14.834 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: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -357.920440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.920440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.920440 (E_RNA) where: Base-Base interactions energy: -240.053 where: short stacking energy: -106.995 Base-Backbone interact. energy: -0.106 local terms energy: -117.761455 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -34.687 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: 438 Temperature: 1.200000 Total energy: -306.934727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.934727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.934727 (E_RNA) where: Base-Base interactions energy: -211.360 where: short stacking energy: -89.236 Base-Backbone interact. energy: -0.023 local terms energy: -95.550954 where: bonds (distance) C4'-P energy: -21.082 bonds (distance) P-C4' energy: -12.829 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -26.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -112.804265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.804265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.804265 (E_RNA) where: Base-Base interactions energy: -42.358 where: short stacking energy: -33.281 Base-Backbone interact. energy: -2.339 local terms energy: -68.107911 where: bonds (distance) C4'-P energy: -10.043 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -14.732 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: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -118.993362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.993362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.993362 (E_RNA) where: Base-Base interactions energy: -40.733 where: short stacking energy: -31.819 Base-Backbone interact. energy: -0.087 local terms energy: -78.172707 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -6.191 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: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -106.250821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.250821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.250821 (E_RNA) where: Base-Base interactions energy: -35.738 where: short stacking energy: -24.203 Base-Backbone interact. energy: 1.832 local terms energy: -72.345104 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -10.491 tors. eta vs tors. theta energy: 2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/Francesca-fe170470_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -393.834123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.834123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.834123 (E_RNA) where: Base-Base interactions energy: -267.668 where: short stacking energy: -114.821 Base-Backbone interact. energy: 0.099 local terms energy: -126.264950 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -38.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -396.303581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.303581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.303581 (E_RNA) where: Base-Base interactions energy: -267.147 where: short stacking energy: -126.830 Base-Backbone interact. energy: -0.042 local terms energy: -129.114942 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -370.063495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.063495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.063495 (E_RNA) where: Base-Base interactions energy: -251.270 where: short stacking energy: -114.697 Base-Backbone interact. energy: -0.041 local terms energy: -118.752685 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -12.182 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: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -378.318088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.318088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.318088 (E_RNA) where: Base-Base interactions energy: -255.542 where: short stacking energy: -112.605 Base-Backbone interact. energy: -0.024 local terms energy: -122.751953 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -354.156236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.156236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.156236 (E_RNA) where: Base-Base interactions energy: -244.218 where: short stacking energy: -108.155 Base-Backbone interact. energy: -0.320 local terms energy: -109.617876 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -30.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -349.067439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.067439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.067439 (E_RNA) where: Base-Base interactions energy: -230.974 where: short stacking energy: -103.858 Base-Backbone interact. energy: -0.196 local terms energy: -117.897530 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -18.830 tors. eta vs tors. theta energy: -30.961 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: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -318.278371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.278371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.278371 (E_RNA) where: Base-Base interactions energy: -215.512 where: short stacking energy: -87.072 Base-Backbone interact. energy: -0.272 local terms energy: -102.494838 where: bonds (distance) C4'-P energy: -18.575 bonds (distance) P-C4' energy: -16.165 flat angles C4'-P-C4' energy: -21.051 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -27.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -138.895866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.895866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.895866 (E_RNA) where: Base-Base interactions energy: -59.084 where: short stacking energy: -46.598 Base-Backbone interact. energy: -0.363 local terms energy: -79.448935 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -8.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -124.989663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.989663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.989663 (E_RNA) where: Base-Base interactions energy: -66.797 where: short stacking energy: -36.812 Base-Backbone interact. energy: -1.125 local terms energy: -57.068096 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -15.042 flat angles C4'-P-C4' energy: -11.311 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: 1.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -105.605340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.605340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.605340 (E_RNA) where: Base-Base interactions energy: -39.685 where: short stacking energy: -39.171 Base-Backbone interact. energy: 0.241 local terms energy: -66.161752 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -12.225 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -393.451201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.451201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.451201 (E_RNA) where: Base-Base interactions energy: -265.093 where: short stacking energy: -119.513 Base-Backbone interact. energy: -0.142 local terms energy: -128.216529 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -374.789529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.789529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.789529 (E_RNA) where: Base-Base interactions energy: -250.982 where: short stacking energy: -111.109 Base-Backbone interact. energy: -0.221 local terms energy: -123.586693 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -380.065227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.065227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.065227 (E_RNA) where: Base-Base interactions energy: -256.873 where: short stacking energy: -114.114 Base-Backbone interact. energy: -0.056 local terms energy: -123.135770 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -33.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -368.693552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.693552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.693552 (E_RNA) where: Base-Base interactions energy: -255.789 where: short stacking energy: -108.675 Base-Backbone interact. energy: -0.127 local terms energy: -112.777962 where: bonds (distance) C4'-P energy: -16.827 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -30.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -369.915662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.915662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.915662 (E_RNA) where: Base-Base interactions energy: -253.351 where: short stacking energy: -112.189 Base-Backbone interact. energy: -0.338 local terms energy: -116.226729 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.247 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -16.281 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: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -344.022184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.022184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.022184 (E_RNA) where: Base-Base interactions energy: -239.593 where: short stacking energy: -105.939 Base-Backbone interact. energy: 0.563 local terms energy: -104.992465 where: bonds (distance) C4'-P energy: -16.002 bonds (distance) P-C4' energy: -18.886 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -32.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -316.173078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.173078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.173078 (E_RNA) where: Base-Base interactions energy: -212.511 where: short stacking energy: -86.899 Base-Backbone interact. energy: -0.003 local terms energy: -103.658384 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -18.850 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -26.177 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: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -119.901791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.901791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.901791 (E_RNA) where: Base-Base interactions energy: -42.373 where: short stacking energy: -41.677 Base-Backbone interact. energy: 0.302 local terms energy: -77.831018 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -18.299 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -4.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -120.205237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.205237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.205237 (E_RNA) where: Base-Base interactions energy: -42.402 where: short stacking energy: -30.088 Base-Backbone interact. energy: -0.287 local terms energy: -77.515800 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -13.925 tors. eta vs tors. theta energy: 2.706 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -124.115293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.115293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.115293 (E_RNA) where: Base-Base interactions energy: -48.365 where: short stacking energy: -38.325 Base-Backbone interact. energy: -1.047 local terms energy: -74.702994 where: bonds (distance) C4'-P energy: -16.000 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -11.047 tors. eta vs tors. theta energy: 0.159 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -384.369749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.369749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.369749 (E_RNA) where: Base-Base interactions energy: -262.695 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.064 local terms energy: -121.610491 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -14.937 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: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -382.984565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.984565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.984565 (E_RNA) where: Base-Base interactions energy: -258.994 where: short stacking energy: -115.222 Base-Backbone interact. energy: -0.008 local terms energy: -123.982738 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -34.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -371.526925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.526925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.526925 (E_RNA) where: Base-Base interactions energy: -256.366 where: short stacking energy: -112.251 Base-Backbone interact. energy: -0.013 local terms energy: -115.148514 where: bonds (distance) C4'-P energy: -24.321 bonds (distance) P-C4' energy: -20.520 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -16.937 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: 3 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -373.260060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.260060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.260060 (E_RNA) where: Base-Base interactions energy: -255.648 where: short stacking energy: -114.332 Base-Backbone interact. energy: -0.590 local terms energy: -117.022315 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -17.755 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -363.238616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.238616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.238616 (E_RNA) where: Base-Base interactions energy: -238.398 where: short stacking energy: -108.462 Base-Backbone interact. energy: -0.003 local terms energy: -124.837703 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -357.358943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.358943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.358943 (E_RNA) where: Base-Base interactions energy: -235.714 where: short stacking energy: -105.330 Base-Backbone interact. energy: -0.003 local terms energy: -121.641897 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -23.850 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -34.222 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: 441 Temperature: 1.200000 Total energy: -316.111923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.111923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.111923 (E_RNA) where: Base-Base interactions energy: -213.170 where: short stacking energy: -92.426 Base-Backbone interact. energy: -0.053 local terms energy: -102.888546 where: bonds (distance) C4'-P energy: -20.903 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -21.973 flat angles P-C4'-P energy: -8.859 tors. eta vs tors. theta energy: -28.554 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: 8, replica: 10 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -126.898962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.898962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.898962 (E_RNA) where: Base-Base interactions energy: -48.159 where: short stacking energy: -42.916 Base-Backbone interact. energy: 0.403 local terms energy: -79.142795 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -0.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -113.640748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.640748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.640748 (E_RNA) where: Base-Base interactions energy: -47.952 where: short stacking energy: -43.686 Base-Backbone interact. energy: -0.727 local terms energy: -64.961374 where: bonds (distance) C4'-P energy: -8.729 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -15.453 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -5.401 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: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -113.122510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.122510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.122510 (E_RNA) where: Base-Base interactions energy: -40.845 where: short stacking energy: -40.845 Base-Backbone interact. energy: 0.296 local terms energy: -72.573597 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -19.111 flat angles P-C4'-P energy: -6.051 tors. eta vs tors. theta energy: -10.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -379.222705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.222705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.222705 (E_RNA) where: Base-Base interactions energy: -259.817 where: short stacking energy: -115.700 Base-Backbone interact. energy: -0.012 local terms energy: -119.393658 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -33.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -371.555629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.555629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.555629 (E_RNA) where: Base-Base interactions energy: -250.092 where: short stacking energy: -112.696 Base-Backbone interact. energy: -0.045 local terms energy: -121.418907 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -383.895555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.895555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.895555 (E_RNA) where: Base-Base interactions energy: -264.331 where: short stacking energy: -120.096 Base-Backbone interact. energy: -0.010 local terms energy: -119.554661 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -20.260 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -367.659833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.659833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.659833 (E_RNA) where: Base-Base interactions energy: -258.058 where: short stacking energy: -116.413 Base-Backbone interact. energy: -0.479 local terms energy: -109.122402 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -16.822 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -378.014928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.014928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.014928 (E_RNA) where: Base-Base interactions energy: -256.293 where: short stacking energy: -115.146 Base-Backbone interact. energy: 1.100 local terms energy: -122.821717 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -20.931 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: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -358.602004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.602004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.602004 (E_RNA) where: Base-Base interactions energy: -242.814 where: short stacking energy: -108.306 Base-Backbone interact. energy: -0.728 local terms energy: -115.060440 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -31.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -322.017465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.017465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.017465 (E_RNA) where: Base-Base interactions energy: -221.939 where: short stacking energy: -89.962 Base-Backbone interact. energy: -0.092 local terms energy: -99.986261 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -11.103 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: 8, replica: 10 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -123.741963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.741963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.741963 (E_RNA) where: Base-Base interactions energy: -49.610 where: short stacking energy: -39.275 Base-Backbone interact. energy: -0.332 local terms energy: -73.800582 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -10.130 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -110.606664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.606664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.606664 (E_RNA) where: Base-Base interactions energy: -42.763 where: short stacking energy: -30.825 Base-Backbone interact. energy: -1.841 local terms energy: -66.003194 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -12.235 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: 2.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -97.961589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.961589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.961589 (E_RNA) where: Base-Base interactions energy: -28.971 where: short stacking energy: -26.435 Base-Backbone interact. energy: 1.032 local terms energy: -70.022462 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -18.741 flat angles P-C4'-P energy: -9.838 tors. eta vs tors. theta energy: -0.492 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) DONE DONE DONE DONE DONE DONE